JP2001264309A - Catalyst searching method - Google Patents
Catalyst searching methodInfo
- Publication number
- JP2001264309A JP2001264309A JP2000072691A JP2000072691A JP2001264309A JP 2001264309 A JP2001264309 A JP 2001264309A JP 2000072691 A JP2000072691 A JP 2000072691A JP 2000072691 A JP2000072691 A JP 2000072691A JP 2001264309 A JP2001264309 A JP 2001264309A
- Authority
- JP
- Japan
- Prior art keywords
- catalyst
- library
- activity
- reaction
- target
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Granted
Links
- 239000003054 catalyst Substances 0.000 title claims abstract description 298
- 238000000034 method Methods 0.000 title claims abstract description 30
- 230000000694 effects Effects 0.000 claims abstract description 257
- 238000006243 chemical reaction Methods 0.000 claims abstract description 99
- 238000006555 catalytic reaction Methods 0.000 claims abstract description 63
- 230000003197 catalytic effect Effects 0.000 claims abstract description 47
- 238000002474 experimental method Methods 0.000 claims abstract description 38
- 239000011941 photocatalyst Substances 0.000 claims description 16
- 230000002596 correlated effect Effects 0.000 claims description 2
- GWEVSGVZZGPLCZ-UHFFFAOYSA-N Titan oxide Chemical compound O=[Ti]=O GWEVSGVZZGPLCZ-UHFFFAOYSA-N 0.000 description 8
- 239000013078 crystal Substances 0.000 description 8
- 238000013032 photocatalytic reaction Methods 0.000 description 8
- 238000013461 design Methods 0.000 description 6
- IKHGUXGNUITLKF-UHFFFAOYSA-N Acetaldehyde Chemical compound CC=O IKHGUXGNUITLKF-UHFFFAOYSA-N 0.000 description 4
- 150000001875 compounds Chemical class 0.000 description 4
- 238000000354 decomposition reaction Methods 0.000 description 4
- 230000001699 photocatalysis Effects 0.000 description 4
- QTBSBXVTEAMEQO-UHFFFAOYSA-N Acetic acid Chemical compound CC(O)=O QTBSBXVTEAMEQO-UHFFFAOYSA-N 0.000 description 3
- UFHFLCQGNIYNRP-UHFFFAOYSA-N Hydrogen Chemical compound [H][H] UFHFLCQGNIYNRP-UHFFFAOYSA-N 0.000 description 3
- 229910052739 hydrogen Inorganic materials 0.000 description 3
- 239000001257 hydrogen Substances 0.000 description 3
- 238000006303 photolysis reaction Methods 0.000 description 3
- 239000002994 raw material Substances 0.000 description 3
- 230000009467 reduction Effects 0.000 description 3
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 description 3
- CURLTUGMZLYLDI-UHFFFAOYSA-N Carbon dioxide Chemical compound O=C=O CURLTUGMZLYLDI-UHFFFAOYSA-N 0.000 description 2
- 229940126062 Compound A Drugs 0.000 description 2
- NLDMNSXOCDLTTB-UHFFFAOYSA-N Heterophylliin A Natural products O1C2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C=2C=C(O)C(O)=C(O)C=2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 NLDMNSXOCDLTTB-UHFFFAOYSA-N 0.000 description 2
- 238000002835 absorbance Methods 0.000 description 2
- 230000008859 change Effects 0.000 description 2
- -1 color Substances 0.000 description 2
- 238000009826 distribution Methods 0.000 description 2
- 238000004519 manufacturing process Methods 0.000 description 2
- 230000007246 mechanism Effects 0.000 description 2
- 239000002245 particle Substances 0.000 description 2
- 238000012545 processing Methods 0.000 description 2
- 229910052709 silver Inorganic materials 0.000 description 2
- 239000004332 silver Substances 0.000 description 2
- 239000002904 solvent Substances 0.000 description 2
- 239000010409 thin film Substances 0.000 description 2
- 102100032566 Carbonic anhydrase-related protein 10 Human genes 0.000 description 1
- LFQSCWFLJHTTHZ-UHFFFAOYSA-N Ethanol Chemical compound CCO LFQSCWFLJHTTHZ-UHFFFAOYSA-N 0.000 description 1
- 101000867836 Homo sapiens Carbonic anhydrase-related protein 10 Proteins 0.000 description 1
- BQCADISMDOOEFD-UHFFFAOYSA-N Silver Chemical compound [Ag] BQCADISMDOOEFD-UHFFFAOYSA-N 0.000 description 1
- 239000002253 acid Substances 0.000 description 1
- 239000001569 carbon dioxide Substances 0.000 description 1
- 229910002092 carbon dioxide Inorganic materials 0.000 description 1
- 239000003426 co-catalyst Substances 0.000 description 1
- 238000012937 correction Methods 0.000 description 1
- 230000008021 deposition Effects 0.000 description 1
- 238000010586 diagram Methods 0.000 description 1
- 238000004836 empirical method Methods 0.000 description 1
- 238000011156 evaluation Methods 0.000 description 1
- 239000007789 gas Substances 0.000 description 1
- 238000010574 gas phase reaction Methods 0.000 description 1
- 230000005484 gravity Effects 0.000 description 1
- 230000006872 improvement Effects 0.000 description 1
- 230000031700 light absorption Effects 0.000 description 1
- 239000007791 liquid phase Substances 0.000 description 1
- 239000003960 organic solvent Substances 0.000 description 1
- 239000012071 phase Substances 0.000 description 1
- 238000007146 photocatalysis Methods 0.000 description 1
- 238000002360 preparation method Methods 0.000 description 1
- 230000008569 process Effects 0.000 description 1
- LVTJOONKWUXEFR-FZRMHRINSA-N protoneodioscin Natural products O(C[C@@H](CC[C@]1(O)[C@H](C)[C@@H]2[C@]3(C)[C@H]([C@H]4[C@@H]([C@]5(C)C(=CC4)C[C@@H](O[C@@H]4[C@H](O[C@H]6[C@@H](O)[C@@H](O)[C@@H](O)[C@H](C)O6)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](O)[C@@H](O)[C@H](C)O6)[C@H](CO)O4)CC5)CC3)C[C@@H]2O1)C)[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O1 LVTJOONKWUXEFR-FZRMHRINSA-N 0.000 description 1
- 238000000197 pyrolysis Methods 0.000 description 1
- 239000000376 reactant Substances 0.000 description 1
- 238000005215 recombination Methods 0.000 description 1
- 230000006798 recombination Effects 0.000 description 1
- 239000000126 substance Substances 0.000 description 1
- OGIDPMRJRNCKJF-UHFFFAOYSA-N titanium oxide Inorganic materials [Ti]=O OGIDPMRJRNCKJF-UHFFFAOYSA-N 0.000 description 1
Abstract
Description
【０００１】[0001]
【発明の属する技術分野】本発明は、種々の触媒反応に
好適な触媒、特に光触媒を探索または設計する方法、さ
らには触媒反応条件を決定する方法に関する。The present invention relates to a method for searching or designing a catalyst suitable for various catalytic reactions, particularly a photocatalyst, and a method for determining catalytic reaction conditions.
【０００２】[0002]
【従来の技術】或る反応において触媒を使用することに
より反応速度や収率が増加し、反応条件の緩和や生産率
の向上に寄与していることは周知の事項である。しか
し、反応が少しでも異なれば好適な触媒は異なり、同じ
反応でも反応条件によって最適な触媒が変わることに繋
がり、したがって、特定の条件における目的とする触媒
反応に好適な触媒を選定することは容易ではない。2. Description of the Related Art It is well known that the use of a catalyst in a certain reaction increases the reaction rate and yield, thereby contributing to alleviation of reaction conditions and improvement of production rate. However, if the reaction is slightly different, a suitable catalyst is different, which leads to a change in the optimum catalyst depending on the reaction conditions even in the same reaction.Therefore, it is easy to select a catalyst suitable for a target catalytic reaction under specific conditions. is not.
【０００３】特にこの傾向は光触媒反応において顕著で
あり、現実には経験的な手法に基づいて実験を繰り返す
ことにより好適な光触媒を極めて多くの中から選定して
いる。その理由は、光反応触媒反応の反応機構が従来の
触媒のように固定された反応活性点に基づくものではな
く、光が吸収されて始めて触媒活性点が発生するという
特殊な反応機構を有しているためである。そのため、反
応活性点の数を計測することにより触媒反応の速度（触
媒活性）を予測する手法が採用できない。[0003] In particular, this tendency is remarkable in a photocatalytic reaction, and in practice, a suitable photocatalyst is selected from an extremely large number by repeating experiments based on an empirical method. The reason is that the reaction mechanism of the photocatalytic reaction is not based on the fixed active site as in the conventional catalyst, but has a special reaction mechanism in which the catalytic active site is generated only after light is absorbed. Because it is. Therefore, it is not possible to adopt a method of estimating the speed (catalytic activity) of the catalytic reaction by measuring the number of active points.
【０００４】しかし、或る特定の光触媒反応系におい
て、光触媒のもつ触媒特性と反応活性の間には相関関係
があることが報告されており（Ｂ．Ｏｈｔａｎｉ，Ｓ．
−ｉ．Ｎｉｓｈｉｍｏｔｏ，Ｊ．Ｐｈｙｓ． Ｃｈｅ
ｍ．，９７，９２０（１９９３）、Ｂ．Ｏｈｔａｎｉ，
Ｙ．Ｏｇａｗａ，Ｓ．−ｉ．Ｎｉｓｈｉｍｏｔｏ，Ｊ．
Ｐｈｙｓ．Ｃｈｅｍ．Ｂ．，１０１，３７４６（１９９
７）、Ｂ．Ｏｈｔａｎｉ，Ｈ．Ｋｏｍｉｎａｍｉ，Ｒ．
Ｍ．Ｂｏｗｍａｎ，Ｐ．Ｃｏｌｏｍｂｏ，Ｊｒ．，Ｈ．
Ｎｏｇｕｃｈｉ，Ｋ．Ｕｏｓａｋｉ，Ｃｈｅｍ．Ｌｅｔ
ｔ．，５７９（１９９８））、１つの特定の光触媒反応
系においては光触媒特性を基に目的反応活性を予測する
ことが不可能ではない。また、一般の触媒反応において
も、活性点の種類や構造が明らかになっていない場合で
も、ある種の触媒特性がある種の反応活性を決定してい
ることが多数報告されている。[0004] However, it has been reported that there is a correlation between the catalytic properties of a photocatalyst and the reaction activity in a specific photocatalytic reaction system (B. Ohtani, S. et al.
-I. Nishimoto, J .; Phys. Che
m. , 97 , 920 (1993); Ohtani,
Y. Ogawa, S .; -I. Nishimoto, J .;
Phys. Chem. B. , 101 , 3746 (199
7), B. Ohtani, H .; Kominami, R .;
M. Bowman, P .; Colombo, Jr. , H .;
Noguchi, K .; Uosaki, Chem. Let
t. 579 (1998)). In one particular photocatalytic reaction system, it is not impossible to predict the target reaction activity based on photocatalytic properties. Also, in general catalytic reactions, even when the type and structure of the active site are not clear, it has been reported that a certain catalytic property determines a certain reaction activity.
【０００５】このように、目的触媒反応において目的と
する反応活性を支配する触媒特性が判明すれば、好適な
触媒を見出すことは容易である。[0005] As described above, it is easy to find a suitable catalyst if the catalyst characteristics governing the target reaction activity in the target catalyst reaction are known.
【０００６】しかし光触媒特性と反応活性との相関関係
は、たとえ類似の光触媒反応系であっても光触媒反応の
種類や条件によって全く異なることがあるため、特定の
未知の触媒反応系における活性支配特性を知る手立てが
なく、個別の目的光触媒反応系について多くの光触媒を
使用した実験を繰返し、目的反応活性を支配する光触媒
特性（活性支配特性）を突き止め、経験的に使用触媒を
決定せざるを得ないというのが現状である。However, the correlation between the photocatalytic properties and the reaction activity may be completely different depending on the type and conditions of the photocatalytic reaction even in a similar photocatalytic reaction system. There is no way of knowing what to do, so we have to repeat experiments using many photocatalysts for each target photocatalytic reaction system, find out the photocatalytic properties that govern the target reaction activity (activity dominant properties), and determine the catalyst to be used empirically. It is not at present.
【０００７】[0007]
【発明が解決しようとする課題】本発明の目的は、最少
の数の実験で目的とする触媒反応の活性を支配する特性
を決定し、その結果に基づいて最適な触媒を容易に選定
または設計することができる方法を提供することにあ
る。SUMMARY OF THE INVENTION It is an object of the present invention to determine, with a minimum number of experiments, the properties governing the activity of the desired catalytic reaction and to easily select or design the optimum catalyst based on the results. It is to provide a method that can be used.
【０００８】[0008]
【課題を解決するための手段】すなわち本発明は、(I)
予め選定された１または２以上の探索実験用サンプル触
媒を使用して目的触媒反応を行ない目的活性データを取
得し、(II)この目的活性データと、つぎの３つのライブ
ラリ： （１）複数の触媒についての１または２以上の特性値か
らなる触媒特性ライブラリ、（２）該触媒特性ライブラ
リに収納された１または２以上の触媒を実際に参照用の
触媒反応に供して得られた１または２以上の触媒活性に
関するデータからなる参照活性ライブラリ、および
（３）触媒特性ライブラリ中の各特性値と参照活性ライ
ブラリ中の各参照活性データとの相関関係を調べ、それ
らの相関関係を記号化または数値化したテーブルからな
る特性−参照活性ライブラリを含む触媒ライブラリの参
照活性ライブラリ（２）中の参照活性データとの相関関
係を調べて目的反応活性と相関関係にある１または２以
上の参照活性を決定し、(III)該決定された１または２
以上の参照活性と相関関係の強い１または２以上の触媒
特性を特性−参照活性ライブラリ（３）中から探索し、
(IV)該探索された１または２以上の触媒特性について高
い目的反応活性を与えると予測される特性値を有する１
または２以上の目的触媒を触媒特性ライブラリ（１）か
ら選定するか、または(V)前記(II)で決定された１また
は２以上の参照活性と相関関係の強い触媒特性を特性−
参照活性ライブラリ（３）中から探索できない場合、参
照活性ライブラリ（２）中で高い触媒活性を有する目的
触媒を選定する触媒の探索方法に関する。That is, the present invention provides (I)
A target catalytic reaction is performed using one or more sample catalysts for search experiments selected in advance to obtain target activity data, and (II) the target activity data and the following three libraries: (1) a plurality of libraries; (2) one or two or more catalysts obtained by actually subjecting one or more catalysts stored in the catalyst property library to a reference catalytic reaction; A reference activity library consisting of the above data on the catalytic activity, and (3) a correlation between each characteristic value in the catalyst characteristic library and each reference activity data in the reference activity library is examined, and the correlation is symbolized or numerically represented. Characteristics consisting of a structured table-the purpose of examining the correlation between the reference activity data in the reference activity library (2) of the catalyst library including the reference activity library Determining one or more reference activity is correlated with the 応活 property, 1 or 2, which is determined (III) wherein
Searching the property-reference activity library (3) for one or more catalyst properties having a strong correlation with the above reference activity,
(IV) one having a characteristic value expected to give a high target reaction activity with respect to the one or more catalyst characteristics searched for;
Alternatively, two or more target catalysts are selected from the catalyst property library (1), or (V) a catalyst property having a strong correlation with one or more reference activities determined in (II) above.
The present invention relates to a catalyst search method for selecting a target catalyst having high catalytic activity in a reference activity library (2) when a search cannot be performed from the reference activity library (3).
【０００９】また、最終選定工程で好適な目的触媒が触
媒特性ライブラリ（１）に見当たらなかった場合、(VI)
探索された１または２以上の触媒特性について高い目的
反応活性を与えると推定される特性値を有する目的触媒
を設計する触媒の設計方法にも関する。In the case where a suitable target catalyst is not found in the catalyst characteristic library (1) in the final selection step, (VI)
The present invention also relates to a catalyst designing method for designing a target catalyst having a characteristic value estimated to give a high target reaction activity with respect to one or more searched catalyst characteristics.
【００１０】さらに、(VII)前記(II)で決定された１ま
たは２以上の参照活性の触媒反応における反応条件と部
分的に異なる反応条件が採用されている類似触媒反応に
基づく参照活性を参照活性ライブラリ（２）中から１ま
たは２以上選び出し、(VIII)前記(VII)で選出された類
似触媒反応における反応条件および参照活性と前記(II)
で決定された１または２以上の参照活性の触媒反応にお
ける反応条件および参照活性との比較に基づき、前記(I
V)または(V)で選定された１または２以上の目的触媒の
最適反応条件を決定する触媒反応における最適触媒およ
び最適触媒反応条件の決定方法にも関する。Further, (VII) a reference activity based on a similar catalytic reaction employing reaction conditions partially different from the reaction conditions in the catalytic reaction of one or more reference activities determined in (II) above. (VIII) Reaction conditions and reference activities in the similar catalytic reaction selected in (VII) and (II)
Based on the reaction conditions and the reference activity in the catalytic reaction of one or more reference activities determined in the above (I)
The present invention also relates to a method for determining an optimal catalyst and an optimal catalytic reaction condition in a catalytic reaction for determining an optimal reaction condition of one or more target catalysts selected in V) or (V).
【００１１】本発明の方法は、光触媒の探索、設計また
は反応条件決定に好適に適用できる。The method of the present invention can be suitably applied to search, design, or determination of reaction conditions of a photocatalyst.
【００１２】また、探索実験用サンプル触媒としては、
多くの参照活性についてデータが得られている、それぞ
れの参照活性の中での分布が広いという条件で選定され
た触媒を使用することが好ましい。Further, as a sample catalyst for a search experiment,
It is preferable to use a catalyst selected on the condition that data has been obtained for many reference activities and the distribution among the reference activities is wide.
【００１３】また、これらの探索実験用サンプル触媒に
ついての目的反応活性データを参照活性ライブラリに登
録したり、新たに設計した目的触媒についての触媒特性
値を触媒特性ライブラリに登録したり、さらに探索選定
した目的触媒および設計した目的触媒についての目的反
応活性データを参照活性ライブラリに登録することによ
り、ライブラリを更新することが好ましい。In addition, the target reaction activity data of these sample catalysts for search experiments are registered in the reference activity library, the catalyst characteristic values of the newly designed target catalyst are registered in the catalyst characteristic library, and the search and selection are further performed. It is preferable to update the library by registering target reaction activity data on the target catalyst thus designed and the designed target catalyst in the reference activity library.
【００１４】本発明はさらに、前記探索法、設計法また
は反応条件設計法に使用する前記３つのライブラリを含
む触媒ライブラリの作成法および該ライブラリが格納さ
れている記録媒体にも関する。The present invention further relates to a method for preparing a catalyst library including the three libraries used in the search method, the design method or the reaction condition design method, and a recording medium in which the library is stored.
【００１５】[0015]
【発明の実施の形態】以下、具体例としては光触媒反応
における光触媒に代表させて本発明を説明するが、本発
明は光触媒に限定されるものではなく、適宜一般的な説
明もする。BEST MODE FOR CARRYING OUT THE INVENTION Hereinafter, the present invention will be described with reference to a photocatalyst in a photocatalytic reaction as a specific example. However, the present invention is not limited to a photocatalyst and a general description will be given as appropriate.
【００１６】まず、本発明は触媒ライブラリの作成から
始まる。触媒ライブラリは、触媒特性ライブラリ（１）
と参照活性ライブラリ（２）と特性−参照活性ライブラ
リ（３）を含む。これらのライブラリの作成手順を表を
参照しながら説明するが、触媒の種類や数、触媒特性の
種類や組合せ、参照反応の種類や数、参照活性の種類や
数、データ間の相関関係の解析方法などについては、以
下のものに限定されるものではない。また、ライブラリ
として表に記載したデータは説明のためだけに記載した
仮想の数値である。First, the present invention starts with the creation of a catalyst library. The catalyst library is a catalyst property library (1)
And a reference activity library (2) and a property-reference activity library (3). The procedure for creating these libraries will be explained with reference to the table. Analysis of types and numbers of catalysts, types and combinations of catalyst characteristics, types and numbers of reference reactions, types and numbers of reference activities, and correlations between data The method is not limited to the following. The data described in the table as a library is a virtual numerical value described only for explanation.
【００１７】（触媒特性ライブラリ（１）の作成）光触
媒（酸化チタン）１００個について、それぞれつぎの触
媒特性につき特性値をテーブル化し、触媒特性ライブラ
リを作成する（表１および２参照）。表１〜２におい
て、各触媒特性はつぎに示すものとした。ただし、触媒
特性５〜１３は触媒特性１〜３を触媒特性４で分類した
ものであるから、テーブルには特に区分けして記載して
いない。(Creation of Catalyst Characteristics Library (1)) For 100 photocatalysts (titanium oxide), characteristic values are tabulated for the following catalyst characteristics, and a catalyst characteristics library is prepared (see Tables 1 and 2). In Tables 1 and 2, the respective catalyst characteristics are shown below. However, since the catalyst characteristics 5 to 13 are obtained by classifying the catalyst characteristics 1 to 3 by the catalyst characteristics 4, they are not particularly classified and described in the table.
【００１８】 触媒特性１：比表面積 触媒特性２：電子−正孔対寿命（再結合速度定数の逆
数） 触媒特性３：特性１の特性値×特性２の特性値 触媒特性４：結晶系（０：無定形、１：アナターゼ型、
２：ルチル型） 触媒特性５：触媒特性４が０（無定形）の場合の触媒特
性１（比表面積） 触媒特性６：触媒特性４が１（アナターゼ型）の場合の
触媒特性１ 触媒特性７：触媒特性４が２（ルチル型）の場合の触媒
特性１ 触媒特性８：触媒特性４が０の場合の触媒特性２（電子
−正孔対寿命） 触媒特性９：触媒特性４が１の場合の触媒特性２ 触媒特性１０：触媒特性４が２の場合の触媒特性２ 触媒特性１１：触媒特性４が０の場合の触媒特性３（特
性１×特性２） 触媒特性１２：触媒特性４が１の場合の触媒特性３ 触媒特性１３：触媒特性４が２の場合の触媒特性３Catalyst characteristic 1: Specific surface area Catalyst characteristic 2: Electron-hole pair lifetime (reciprocal of recombination rate constant) Catalyst characteristic 3: Characteristic value of characteristic 1 × characteristic value of characteristic 2 Catalyst characteristic 4: Crystal system (0 : Amorphous, 1: anatase type,
(2: rutile type) Catalyst property 5: Catalyst property 1 (specific surface area) when catalyst property 4 is 0 (amorphous) Catalyst property 6: Catalyst property 1 when catalyst property 4 is 1 (anatase type) Catalyst property 7 : Catalytic property 1 when catalytic property 4 is 2 (rutile type) Catalytic property 8: Catalytic property 2 when catalytic property 4 is 0 (electron-hole pair lifetime) Catalytic property 9: Catalytic property 1 Catalyst characteristic 10: Catalyst characteristic 2 when catalyst characteristic 4 is 2 Catalyst characteristic 11: Catalyst characteristic 3 when catalyst characteristic 4 is 0 (characteristic 1 × characteristic 2) Catalyst characteristic 12: Catalyst characteristic 4 is 1 Catalyst characteristic 3 in the case of Catalyst characteristic 13: Catalyst characteristic 3 when the catalyst characteristic 4 is 2.
【００１９】[0019]
【表１】 [Table 1]
【００２０】[0020]
【表２】 [Table 2]
【００２１】触媒特性ライブラリに掲載する特性は測定
（推定または算出も可）できる触媒に固有の特性であれ
ばどのような性質でもよい。また、量的な特性でも質的
な特性でもよい。量的特性の特性値も絶対値でも相対値
でもよい。The characteristics listed in the catalyst characteristics library may be any characteristics as long as the characteristics can be measured (or estimated or calculated) and are specific to the catalyst. Further, it may be a quantitative characteristic or a qualitative characteristic. The characteristic value of the quantitative characteristic may be an absolute value or a relative value.
【００２２】上記の特性に関しては、特性１は量的特性
であって特性値は絶対値であり、同じく量的特性である
特性２の特性値は相対値である。特性４は質的特性であ
り、それぞれの性質に番号または記号を付ればよい。特
性３のように、複数の特性を特定の条件（加減乗除、対
数、指数、べき乗など）で結びつけたものでもよい（特
性３は特性１と特性２の積）。したがって触媒特性の数
は組合せを含めると無限となるが、コンピュータでの処
理の観点から、２〜３０、好ましくは４〜２０程度が適
当である。Regarding the above characteristics, the characteristic 1 is a quantitative characteristic and the characteristic value is an absolute value, and the characteristic value of the characteristic 2 which is also a quantitative characteristic is a relative value. Property 4 is a qualitative property, and a number or a symbol may be attached to each property. Like characteristic 3, a plurality of characteristics may be combined under specific conditions (addition, subtraction, multiplication, division, logarithm, exponent, exponent, etc.) (characteristic 3 is the product of characteristic 1 and characteristic 2). Therefore, the number of catalyst characteristics becomes infinite when combinations are included, but from the viewpoint of processing by a computer, 2 to 30, preferably about 4 to 20 is appropriate.
【００２３】特性ライブラリに特性として挙げられ得る
特性としては、たとえばつぎのような特性およびそれら
の組合せが例示できるが、これらに限定されるものでは
ない。特性値は実際に測定してもよいし、文献から引用
または算出してもよい。The properties that can be listed as properties in the property library include, for example, the following properties and combinations thereof, but are not limited thereto. The characteristic value may be actually measured or may be quoted or calculated from a document.
【００２４】（１）量的特性 (i)絶対値 比表面積、粒径、熱分解温度、粒度分布、純度、比重、
膜厚、前処理温度など (ii)相対値 電子−正孔対寿命、発光強度、発光寿命、光吸収率、反
射率、電導度、光電導度など(1) Quantitative characteristics (i) Absolute value Specific surface area, particle size, pyrolysis temperature, particle size distribution, purity, specific gravity,
(Ii) Relative values Electron-hole pair lifetime, emission intensity, emission lifetime, light absorption, reflectance, conductivity, photoconductivity, etc.
【００２５】（２）質的特性 化学組成、色、結晶系、溶解性（水溶性）、耐酸性、耐
溶剤性、原料、原産地、製造者など すべての触媒に対してこれらの特性の特性値が判明して
いれば好ましいが、特性値が判明していない触媒も特性
ライブラリに掲載できる（たとえば表１〜２の触媒No.
１８、２２、３９、５１、６７、７２、８４、９５）。(2) Qualitative properties Characteristic values of these properties for all catalysts such as chemical composition, color, crystal system, solubility (water solubility), acid resistance, solvent resistance, raw material, place of origin, manufacturer, etc. Is preferable, but catalysts whose characteristic values have not been determined can also be listed in the characteristic library (for example, catalyst Nos. In Tables 1 and 2).
18, 22, 39, 51, 67, 72, 84, 95).
【００２６】また、ライブラリを充実させる点から、新
たな触媒についての特性値を適宜追加することが好まし
い。From the viewpoint of enriching the library, it is preferable to appropriately add characteristic values for a new catalyst.
【００２７】（参照活性ライブラリの作成）触媒特性ラ
イブラリに掲載された光触媒（１００個）を用いて、実
際に光触媒反応（参照触媒反応）を行ない、それらの反
応活性（参照活性）を調べてデータ化し、参照活性ライ
ブラリを作成する（表３〜４参照）。表３〜４におい
て、各参照活性はつぎに示すものとした。この参照活性
ライブラリの作成には、コンビナトリアル手法や自動分
析装置を使用するなどといった省力化が可能である。(Preparation of Reference Activity Library) Photocatalysis (reference catalyst reaction) was actually carried out using the photocatalysts (100 catalysts) listed in the catalyst property library, and their reaction activities (reference activities) were examined to obtain data. To create a reference activity library (see Tables 3 and 4). In Tables 3 and 4, each reference activity is shown below. In creating this reference activity library, labor saving such as using a combinatorial method or an automatic analyzer is possible.
【００２８】参照活性１：反応条件（２５℃、紫外線
（３００〜４００ｎｍ）照射、不活性雰囲気中、粉末状
光触媒使用下）での化合物Ａの水素発生率 参照活性２： 反応条件（４５℃、紫外線（３００〜４
００ｎｍ）照射、不活性雰囲気中、粉末状光触媒使用
下）での化合物Ａの水素発生率 参照活性３：反応条件（０℃、紫外線（２５４ｎｍ）照
射、有機溶媒中、薄膜状光触媒使用下）での化合物Ｂの
光分解反応における吸光度の減少率 参照活性４：反応条件（室温、可視光線（５５０ｎｍ）
照射、水中、粉末状光触媒使用下）での化合物Ｃの光分
解反応における吸光度の減少率 参照活性５：反応条件（周囲温度（２５℃）、太陽光照
射、屋外、薄膜状光触媒使用下）での化合物Ｄの光分解
反応速度Reference activity 1: Hydrogen generation rate of compound A under reaction conditions (25 ° C., irradiation of ultraviolet rays (300 to 400 nm), in an inert atmosphere, using a powdery photocatalyst) Reference activity 2: Reaction conditions (45 ° C., UV rays (300-4
00 nm) Irradiation, in an inert atmosphere, under the use of powdered photocatalyst) Hydrogen generation rate of compound A Reference activity 3: Under reaction conditions (0 ° C., irradiation of ultraviolet light (254 nm), in organic solvent, under use of thin-film photocatalyst) Reduction rate of absorbance in photodecomposition reaction of compound B of Reference activity 4: Reaction conditions (room temperature, visible light (550 nm)
Reduction rate of absorbance in photodecomposition reaction of compound C under irradiation, in water, using powdered photocatalyst) Reference activity 5: Under reaction conditions (ambient temperature (25 ° C), sunlight irradiation, outdoor, using thin film photocatalyst) Of Photodecomposition of Compound D
【００２９】[0029]
【表３】 [Table 3]
【００３０】[0030]
【表４】 [Table 4]
【００３１】調べる参照活性は、量的活性でも質的活性
でもよい。量的活性としては、たとえば初反応速度、定
常反応速度、反応停止時における原料の変換率などがあ
げられる。これらは相対値でもよいが、反応条件の最適
化を考えるうえでは絶対値の方が望ましい。また、同一
の反応について、たとえば原料の減少速度と生成物の生
成速度などを別々の参照活性として登録してもよい。The reference activity to be examined may be quantitative or qualitative. Examples of the quantitative activity include an initial reaction rate, a steady-state reaction rate, and a conversion rate of a raw material when the reaction is stopped. These may be relative values, but in consideration of optimizing reaction conditions, absolute values are more preferable. Further, for the same reaction, for example, the rate of reduction of the raw material and the rate of production of the product may be registered as separate reference activities.
【００３２】質的活性としては、たとえば反応の進行の
有無（０：無、１：有）や、反応が早い−遅い、触媒が
失活する−失活しない、などがあげられる。The qualitative activity includes, for example, the presence or absence of the progress of the reaction (0: no, 1: yes), the reaction is fast-slow, the catalyst is deactivated, and the catalyst is not deactivated.
【００３３】ここで行なう参照触媒反応は一定の反応系
での触媒の反応活性をデータとして採取することが目的
であり、実験スケールは小規模のものでよい。また、実
験する反応系としては、気相反応系、液相反応系といっ
た大きな反応系の違いだけではなく、反応スケールのみ
を変化させた反応系、反応温度のみを変化させた反応
系、反応物質を類似のものに変えた反応系、溶媒を変え
た反応系、助触媒を担持した反応系などといった比較的
小さく反応条件を変えた反応系であってもよい。The purpose of the reference catalyst reaction performed here is to collect the reaction activity of the catalyst in a certain reaction system as data, and the scale of the experiment may be small. In addition, the reaction system to be tested is not only the difference between the large reaction system such as the gas phase reaction system and the liquid phase reaction system, but also the reaction system where only the reaction scale is changed, the reaction system where only the reaction temperature is changed, and the reactants. A reaction system in which the reaction conditions are relatively small, such as a reaction system in which is changed to a similar one, a reaction system in which the solvent is changed, a reaction system in which a co-catalyst is supported, or the like may be used.
【００３４】すべての触媒に対してこれらの参照触媒反
応を行ない参照活性データを取得することがもちろん好
ましいが、参照活性データのない触媒があってもよい
（たとえば表３〜４の参照活性１における触媒No.１
４、４１、６０、６２、７８；参照活性２における触媒
No.１１、２６、３１、４７、５２、７７；参照活性３
における触媒No.２３、５４、７３，７４、９５；参照
活性４における触媒No.１８、３７、６４，６５、９
５；参照活性５における触媒No.２０、３４〜３６、８
３）。It is of course preferable to perform these reference catalytic reactions on all the catalysts to obtain reference activity data. However, there may be a catalyst without reference activity data (for example, reference activity 1 in Tables 3 to 4). Catalyst No.1
4, 41, 60, 62, 78; catalyst in reference activity 2
No. 11, 26, 31, 47, 52, 77; Reference activity 3
Nos. 23, 54, 73, 74 and 95 in Reference Activity No. 18, Catalysts 37, 64, 65 and 9 in Reference Activity 4
5; Catalyst No. 20, 34 to 36, 8 in reference activity 5
3).
【００３５】また、ライブラリを充実させる点から、新
たな触媒についての参照活性データや空欄となっている
データ、さらには新たな参照触媒反応における参照活性
データを適宜追加することが好ましい。From the viewpoint of enriching the library, it is preferable to appropriately add reference activity data for a new catalyst, data left blank, and reference activity data for a new reference catalyst reaction.
【００３６】（特性−参照活性ライブラリの作成）参照
活性ライブラリの各参照活性（データ）と触媒特性ライ
ブラリの触媒特性（特性値）との相関関係を調べる。た
とえば参照活性１〜５と触媒特性１〜３および５〜１３
の相関関係（この説明ではピアソンの相関関係）を調
べ、相関係数をテーブルにし、特性−参照活性ライブラ
リを作成する（表５参照）。(Properties—Creation of Reference Activity Library) The correlation between each reference activity (data) of the reference activity library and the catalyst characteristics (characteristic value) of the catalyst property library is examined. For example, reference activities 1 to 5 and catalyst characteristics 1 to 3 and 5 to 13
(In this description, Pearson's correlation), the correlation coefficients are tabulated, and a property-reference activity library is created (see Table 5).
【００３７】[0037]
【表５】 [Table 5]
【００３８】使用する相関関係としては種々のものが採
用できる。たとえばピアソンの相関係数、スピアマンの
相関係数などのほか、分散図などから感覚的に読み取ら
れる質的な関係（触媒特性１の特性値が大きくなれば参
照活性１も大きくなる、など）でもよい。ただし、相関
関係が数値化できる方が、データ処理の点から望まし
い。ただ、後述する特性−参照活性分類を作成する場合
には、相関関係が有る−無し、強い−弱いなどの質的な
評価でもよい。Various correlations can be used. For example, in addition to Pearson's correlation coefficient, Spearman's correlation coefficient, and the like, qualitative relations that can be intuitively read from a scatter diagram (a larger characteristic value of the catalyst characteristic 1 leads to a larger reference activity 1). Good. However, it is desirable that the correlation can be quantified from the viewpoint of data processing. However, in the case of creating a characteristic-reference activity classification to be described later, a qualitative evaluation such as a correlation—no, strong—weak may be used.
【００３９】触媒特性値および参照活性データの追加修
正が自動的に特性−参照活性ライブラリに反映するよう
に、触媒特性ライブラリ（表１〜２）および参照活性ラ
イブラリ（表３〜４）と特性−参照活性ライブラリ（表
５）とを関連付けて（リンクして）おくことが好まし
い。The catalyst characteristic library (Tables 1 and 2) and the reference activity library (Tables 3 and 4) and the characteristic so that the additional correction of the catalyst characteristic value and the reference activity data are automatically reflected in the characteristic-reference activity library. It is preferable to associate (link) with the reference activity library (Table 5).
【００４０】この特性−参照活性ライブラリを作成する
ことにより、どの参照活性がどの触媒特性に強く相関し
ているかが整理される。なお、以下、各特性−参照活性
において相関関係が強い（ピアソンの相関係数が１また
は−１に近い）ものをその参照活性の支配関係という
（表５において、参照活性１では参照活性１と触媒特性
１、５、６または７の関係）。By creating this property-reference activity library, it is possible to determine which reference activity strongly correlates with which catalyst property. In the following, those having a strong correlation between each property-reference activity (Pearson's correlation coefficient is close to 1 or -1) are referred to as dominance relationships of the reference activity (in Table 5, reference activity 1 is referred to as reference activity 1). Relationship of catalytic properties 1, 5, 6 or 7).
【００４１】さらに簡便な方法として、参照活性の支配
関係に注目し、その支配関係で触媒特性を分類（特性−
参照活性分類）し、テーブル化してもよい。As a simpler method, attention is paid to the dominant relation of the reference activity, and the catalytic properties are classified based on the dominant relation (characteristic-
Reference activity classification), and may be tabulated.
【００４２】たとえば支配関係がほぼ等しい参照活性
（たとえば参照活性２、５…）を１つのグループ（たと
えばＡ）に分類しておくのも便利である。すなわち、そ
れぞれの支配関係がほぼ等しい参照活性グループ（Ａ、
Ｂ…）の中から代表的な参照活性（グループＡについて
参照活性２、グループＢについて参照活性…）を選んで
おき、この代表参照活性２をつぎに説明するサンプル触
媒を用いた反応結果と比較し、特に相関関係がある代表
参照活性（たとえば参照活性２）のグループ（Ａ）内の
他の参照活性（参照活性５など）について、さらに検討
して最も相関関係の高い参照活性を決定するようにして
もよい。For example, it is convenient to classify reference activities (for example, reference activities 2, 5,...) Having substantially equal dominant relationships into one group (for example, A). That is, the reference active groups (A,
B), a representative reference activity (reference activity 2 for group A, reference activity for group B ...) is selected, and this representative reference activity 2 is compared with the reaction results using the sample catalyst described below. In particular, another reference activity (such as reference activity 5) in the group (A) of the representative reference activity (eg, reference activity 2) having a correlation is further examined to determine the reference activity having the highest correlation. It may be.
【００４３】このようにして作成された触媒特性ライブ
ラリ、参照活性ライブラリおよび特性−参照活性ライブ
ラリは触媒ライブラリを構成し、以下に述べる探索実験
用サンプル触媒の選定作業および目的反応に好適な触媒
の探索選定作業の基礎データとされる。The catalyst property library, reference activity library and property-reference activity library thus prepared constitute a catalyst library, and a sample catalyst for a search experiment described below and a search for a catalyst suitable for a target reaction described below. It is used as basic data for selection work.
【００４４】（探索実験用サンプル触媒の選定）探索実
験用サンプル触媒は、目的触媒反応に使用し、参照活性
ライブラリ中の参照活性と照合用の目的反応活性データ
をとるための触媒である。したがって、（ａ）参照活性
ライブラリに掲載されているできるだけ多くの参照活性
について活性データが存在しているものが望ましい。ま
た、（ｂ）探索実験用サンプル触媒の数は多いほど「探
索から得られた結果」の信頼性は上がる。ただし、統計
学的には５０個以上では余り変化しない。また数が少な
いほど行なう実験および処理の数が少なくて済み、簡便
である。さらに、（ｃ）それぞれの参照活性ライブラリ
の中で、活性が大なるものと小なるものに広く分布して
いるように選定するのが好ましい。たとえばそれぞれの
参照活性ライブラリについて全データの標準偏差とサン
プル触媒候補の標準偏差の比を求め（後者の方が必ず小
さい）、その比（参照活性ライブラリの数だけある）の
標準偏差が小さくなるようなサンプル触媒の組合せを求
めると、広く分布しているという条件に近いものとな
る。さらにまた、（ｄ）入手がしやすく、保存が容易な
ものが望ましい。(Selection of Sample Catalyst for Search Experiment) The sample catalyst for search experiment is a catalyst used for the target catalyst reaction and for obtaining the reference activity in the reference activity library and the target reaction activity data for comparison. Therefore, it is desirable that (a) activity data exist for as many reference activities as possible in the reference activity library. (B) The reliability of the “result obtained from the search” increases as the number of sample catalysts for the search experiment increases. However, statistically, there is little change in 50 or more. Also, the smaller the number, the less the number of experiments and processes to be performed, which is simple. Furthermore, (c) it is preferable to select each reference activity library so that it is widely distributed in those with high activity and those with low activity. For example, for each reference activity library, the ratio of the standard deviation of all data to the standard deviation of the sample catalyst candidate is determined (the latter is always smaller), and the standard deviation of the ratio (the number of which is equal to the number of reference activity libraries) is reduced. When a combination of sample catalysts is obtained, the condition is close to the condition that the catalyst is widely distributed. Furthermore, (d) those that are easily available and easy to store are desirable.
【００４５】以上の観点から、統計的な処理が可能な
数、たとえば５個以上、好ましくは１０〜２０個程度の
触媒を選定し、探索実験用の標準サンプル触媒とする。
この標準サンプル触媒は適宜変更してもよい。From the above viewpoints, a number of catalysts that can be statistically processed, for example, 5 or more, preferably about 10 to 20 catalysts are selected and used as standard sample catalysts for search experiments.
This standard sample catalyst may be appropriately changed.
【００４６】本明細書では、説明用の標準サンプル触媒
として触媒特性ライブラリ中の触媒１〜１０を選定し、
探索実験用サンプル触媒として使用している。In the present specification, catalysts 1 to 10 in the catalyst characteristic library are selected as standard sample catalysts for explanation,
Used as a sample catalyst for search experiments.
【００４７】（目的触媒反応に好適な触媒の探索）目的
触媒反応に好適な触媒の探索は、基本的に、探索実験用
サンプル触媒を用いた探索実験を行なう作業、探索実験
で得られた目的活性データと参照活性ライブラリ中の参
照活性データとの相関関係を調べる作業、得られた目的
活性−参照活性関係に基づき特性−参照活性ライブラリ
を参照して支配関係を決定する作業、および決定された
支配関係に基づいてその触媒特性の特性値から目的触媒
反応に好適な触媒を選定する作業、あるいはさらに目的
触媒反応に好適な触媒を設計する作業からなる。(Search for Catalyst Suitable for Target Catalytic Reaction) The search for a catalyst suitable for the target catalytic reaction is basically performed by conducting a search experiment using a sample catalyst for the search experiment and the objective obtained by the search experiment. The work of examining the correlation between the activity data and the reference activity data in the reference activity library, the work of determining the dominance relationship by referring to the property-reference activity library based on the obtained target activity-reference activity relationship, and The task consists of selecting a catalyst suitable for the target catalytic reaction from the characteristic values of the catalyst characteristics based on the dominant relationship, or designing an appropriate catalyst for the target catalytic reaction.
【００４８】（探索実験用サンプル触媒を用いた探索実
験を行なう作業）探索実験用サンプル触媒が選定される
と、これを用いて目的触媒反応の参考実験を行なう。実
験はできるだけ実際に使用する条件やスケールに合わせ
て行なうことが、実験数を減らす点から好ましい。(Operation of Performing a Search Experiment Using a Sample Catalyst for Search Experiment) When a sample catalyst for search experiment is selected, a reference experiment of a target catalyst reaction is performed using the selected sample catalyst. It is preferable to carry out the experiment according to the conditions and scale to be actually used as much as possible from the viewpoint of reducing the number of experiments.
【００４９】この参考実験で必要な１または２以上の目
的活性についてデータを得る。目的活性は必ずしも参照
活性に類似した活性でなくてもよい。Data is obtained for one or more desired activities required in this reference experiment. The target activity does not necessarily have to be similar to the reference activity.
【００５０】この目的活性は、参照活性と同様に、量的
活性でも質的活性でもよい。本明細書ではつぎの３つの
目的触媒反応１〜３および目的活性１〜３を想定して説
明する（表６〜８）。The target activity may be a quantitative activity or a qualitative activity, like the reference activity. In the present specification, description will be made assuming the following three target catalytic reactions 1 to 3 and target activities 1 to 3 (Tables 6 to 8).
【００５１】なお、選定されたサンプル触媒をすべて実
験に用いる必要はないが、多いほど探索の精度は向上す
る。Note that it is not necessary to use all the selected sample catalysts in the experiment, but the greater the number, the better the search accuracy.
【００５２】目的触媒反応１：化合物（たとえばアセト
アルデヒド）の気相における分解反応という目的触媒反
応１について、アセトアルデヒドの分解初速度を目的活
性１とする。Target catalytic reaction 1: For target catalytic reaction 1, which is a decomposition reaction of a compound (for example, acetaldehyde) in the gas phase, the initial rate of decomposition of acetaldehyde is defined as target activity 1.
【００５３】目的触媒反応２：化合物（たとえば酢酸）
の水中における分解反応という目的触媒反応２につい
て、分解生成物である二酸化炭素の収率を目的活性２と
する。Objective catalytic reaction 2: Compound (for example, acetic acid)
The target activity 2 is the yield of carbon dioxide, which is a decomposition product, for the target catalytic reaction 2 of decomposition reaction in water.
【００５４】目的触媒反応３：アルコール中の銀イオン
の回収反応という目的触媒反応３について、銀の析出速
度を目的活性３とする。Target Catalyst Reaction 3: With respect to the target catalyst reaction 3 of recovering silver ions in alcohol, the deposition rate of silver is defined as target activity 3.
【００５５】[0055]
【表６】 [Table 6]
【００５６】[0056]
【表７】 [Table 7]
【００５７】[0057]
【表８】 [Table 8]
【００５８】（探索実験で得られた目的活性データと参
照活性ライブラリ中の参照活性データとの相関関係を調
べる作業）探索実験で得られた目的活性データについ
て、直接、触媒特性ライブラリ中の触媒特性値との相関
関係を調べることもできるが、触媒特性値と活性データ
とは必ずしも良好な相関関係にあるとは限らず、やはり
触媒反応の結果得られるデータという活性データ同士の
相関関係を介して触媒特性を決めることが、より適切な
触媒の選定の面から必要である。(Work for investigating the correlation between the target activity data obtained in the search experiment and the reference activity data in the reference activity library) The target activity data obtained in the search experiment is directly converted into the catalyst properties in the catalyst property library. Although it is possible to examine the correlation with the value, the catalyst characteristic value and the activity data are not always in a good correlation, but also through the correlation between the activity data, which is the data obtained as a result of the catalytic reaction. Determining the catalyst characteristics is necessary from the viewpoint of selecting a more appropriate catalyst.
【００５９】したがって本発明では目的活性データと各
参照活性の活性データとの相関関係を調べる。用いる相
関関係は前記特性−参照活性ライブラリで採用した相関
関係（ピアソンの相関係数）でも、また新たな相関関係
で調べてもよい。Therefore, in the present invention, the correlation between the target activity data and the activity data of each reference activity is examined. The correlation used may be the correlation adopted by the property-reference activity library (Pearson's correlation coefficient) or a new correlation.
【００６０】目的活性１〜３のデータと各参照活性１〜
５とのピアソンの相関係数を前記表６〜８に示してあ
る。The data of target activities 1 to 3 and each of reference activities 1 to
The Pearson's correlation coefficient with 5 is shown in Tables 6 to 8 above.
【００６１】（得られた目的活性−参照活性関係に基づ
き特性−参照活性ライブラリを参照して支配関係を決定
する作業）目的活性データと各参照活性の活性データと
の相関関係が明らかになったら、特性−参照活性ライブ
ラリを参照しつつ、目的触媒反応における活性と触媒特
性の支配関係を決定する。(Work of Determining Dominance Relationship with Reference to Property-Reference Activity Library Based on Obtained Target Activity-Reference Activity Relationship) When Correlation Between Target Activity Data and Activity Data of Each Reference Activity is Revealed , Characteristic—Reference activity library, and determine the dominant relationship between the activity in the target catalytic reaction and the catalytic characteristics.
【００６２】具体的には、つぎのように作業する。 目的触媒反応１：表６から目的活性１は参照活性４と参
照活性１に強い相関関係がある。したがって、この結果
に基づき特性−参照活性ライブラリ（表５）を参照する
と、参照活性１および参照活性４はいずれも触媒特性１
と支配関係にあることがわかる。したがって、目的触媒
反応１には触媒特性１（比表面積）の大きな触媒が好適
であることが推定される。また、特性−参照活性ライブ
ラリの触媒特性５〜６（触媒特性１において結晶系（特
性４）が異なるもの）で大きな差がないことから、結晶
系はそれほど影響しないと推定される。Specifically, the operation is performed as follows. Target catalytic reaction 1: From Table 6, target activity 1 has a strong correlation with reference activity 4 and reference activity 1. Therefore, referring to the property-reference activity library (Table 5) based on this result, both reference activity 1 and reference activity 4 show the catalyst property 1
It is understood that there is a dominant relationship with. Therefore, it is presumed that a catalyst having a large catalytic property 1 (specific surface area) is suitable for the target catalytic reaction 1. In addition, since there is no large difference between the catalyst characteristics 5 to 6 (catalyst characteristics 1 in which the crystal system (characteristic 4) is different) in the characteristics-reference activity library, it is presumed that the crystal system has little effect.
【００６３】目的触媒反応２：表７から目的活性２は参
照活性５と参照活性２に強い相関関係がある。この結果
に基づき特性−参照活性ライブラリ（表５）を参照する
と、参照活性５および参照活性２はいずれも触媒特性１
０および触媒特性２と支配関係にあることがわかる。ま
た、特性−参照活性ライブラリの触媒特性８〜１０（触
媒特性２において結晶系（特性４）が異なるもの）で大
きな差があることから、目的触媒反応２には触媒特性１
０が大きい、すなわちルチル型（触媒特性４が２）であ
って電子−正孔対寿命（触媒特性２）が大きい触媒が好
適であることが推定される。Target catalytic reaction 2: From Table 7, target activity 2 has a strong correlation with reference activity 5 and reference activity 2. Based on this result, referring to the property-reference activity library (Table 5), reference activity 5 and reference activity 2 both show catalyst property 1
0 and the catalyst characteristic 2 have a dominant relationship. In addition, since there is a large difference between the catalyst characteristics 8 to 10 of the characteristic-reference activity library (the crystal system (characteristic 4) is different in the catalyst characteristic 2), the target catalyst reaction 2 has the catalyst characteristic 1
It is presumed that a catalyst in which 0 is large, that is, a rutile type catalyst (catalyst characteristic 4 is 2) and electron-hole pair lifetime (catalytic characteristic 2) is large is suitable.
【００６４】目的触媒反応３：表８から目的活性３は参
照活性３に強い相関関係があり、参照活性４にも多少相
関関係が認められる。この結果に基づき特性−参照活性
ライブラリ（表５）を参照すると、参照活性３は触媒特
性１１と支配関係にあり、また触媒特性３、８、９、１
２、１３とも支配関係を有することがわかる。したがっ
て目的触媒反応３には、まず触媒特性３（比表面積と電
子−正孔対寿命の積）が大きく、さらに特性−参照活性
ライブラリの触媒特性４において結晶系が無定形（０）
のものが好ましく、それらのうちでも触媒特性２（電子
−正孔対寿命）が大きい触媒が好適であることが推定さ
れる。Target catalytic reaction 3: From Table 8, target activity 3 has a strong correlation with reference activity 3, and reference activity 4 has a slight correlation. Referring to the property-reference activity library (Table 5) based on this result, reference activity 3 has a dominant relationship with catalyst property 11 and catalyst properties 3, 8, 9, 1
It can be seen that both 2 and 13 have a dominant relationship. Therefore, in the target catalytic reaction 3, first, the catalytic property 3 (the product of the specific surface area and the electron-hole pair lifetime) is large, and further, the crystal system is amorphous (0) in the catalytic property 4 of the characteristic-reference active library.
It is presumed that a catalyst having a large catalytic property 2 (electron-hole pair lifetime) is preferable among them.
【００６５】（決定された支配関係に基づいてその触媒
特性の特性値から目的触媒反応に好適な触媒を選定する
作業）以上の情報に基づいて、触媒特性ライブラリ（表
１〜２）を参照し、決定された触媒特性の特性値から、
目的触媒反応に好適に使用できると推定される触媒を選
定する。具体的にはつぎのようにする。(Operation of Selecting a Catalyst Suitable for Target Catalytic Reaction Based on Characteristic Values of Catalyst Characteristics Based on Determined Dominant Relationship) Based on the above information, reference is made to the catalyst characteristics library (Tables 1 and 2). From the characteristic values of the determined catalyst characteristics,
A catalyst which is presumed to be suitably used for the target catalytic reaction is selected. Specifically, the following is performed.
【００６６】目的触媒反応１用の触媒：上記の作業で目
的触媒反応１には触媒特性１（比表面積）の大きな触媒
が好適であることが推定されたので、触媒特性ライブラ
リ（表１〜２）の触媒特性１の欄から数値の大きい触媒
を選定する。このとき、探索実験用サンプル触媒として
用いた触媒の特性値（触媒No.１の比表面積２６８ｃｍ2
／ｇが最大）よりも大きな特性値（比表面積）の触媒
（大きい順に触媒No.４３、３７、９０、１２、４２、
３２、８２、７９、６２など）を選定することが望まし
い。さらに絞るために、目的活性１と強い相関関係にあ
る参照活性１の活性データを参照してもよい。その結
果、たとえば触媒No.１２、３７、４３、８２を目的触
媒反応に好適な触媒として選定する。Catalyst for target catalytic reaction 1: Since it was presumed in the above operation that a catalyst having a large catalytic characteristic 1 (specific surface area) was suitable for target catalytic reaction 1, a catalytic characteristic library (Tables 1-2) was used. )), Select a catalyst having a large numerical value from the column of catalyst characteristics 1. At this time, the characteristic value of the catalyst used as the sample catalyst for the search experiment (specific surface area of catalyst No. 1 268 cm 2)
/ G is the largest) (catalyst No. 43, 37, 90, 12, 42,
32, 82, 79, 62, etc.). For further narrowing down, activity data of reference activity 1 having a strong correlation with target activity 1 may be referred to. As a result, for example, catalyst Nos. 12, 37, 43 and 82 are selected as suitable catalysts for the target catalytic reaction.
【００６７】目的触媒反応２用の触媒：上記の作業で目
的触媒反応２にはルチル型（触媒特性４が２）であって
電子−正孔対寿命（触媒特性２）が大きい触媒が好適で
あることが推定されたので、触媒特性ライブラリ（表１
〜２）の触媒特性４の欄からルチル型（２）を選定し、
ついで触媒特性２（電子−正孔対寿命）の特性値の大き
い触媒を選定する。このとき、探索実験用サンプル触媒
として用いた触媒の特性値（触媒No.３の１．４２が最
大）よりも大きな値の触媒（大きい順に触媒No.３５、
６７）を選定することが望ましい。Catalyst for target catalytic reaction 2: In the above operation, the target catalytic reaction 2 is preferably a rutile type catalyst (catalytic property 4 is 2) and has a large electron-hole pair lifetime (catalytic property 2). It is estimated that there is a catalyst property library (Table 1)
Rutile type (2) is selected from the column of catalyst characteristics 4 of
Next, a catalyst having a large characteristic value of the catalyst characteristic 2 (electron-hole pair lifetime) is selected. At this time, the catalyst having a larger value than the characteristic value of the catalyst used as the sample catalyst for the search experiment (1.42 of catalyst No. 3 is the largest) (catalyst No. 35 in the descending order)
It is desirable to select 67).
【００６８】目的触媒反応３用の触媒：上記の作業で目
的触媒反応３には、触媒特性３（比表面積と電子−正孔
対寿命の積）が大きく、さらに特性−参照活性ライブラ
リの触媒特性４において結晶系が無定形（０）のものが
好ましく、それらのうちでも触媒特性２（電子−正孔対
寿命）が大きい触媒が好適であることが推定されたの
で、触媒特性ライブラリ（表１〜２）の触媒特性３の値
の大きい触媒を選定する。このとき、探索実験用サンプ
ル触媒として用いた触媒の特性値（触媒No.１０の１
５．８が最大）よりも大きな特性値の触媒（大きい順に
触媒No.３３、３５、４０、９１、５７、７４、９４、
８０）を選定することが望ましい。さらに絞るために
は、触媒特性４が０（無定形）のもの（触媒No.３３、
４０、５７）か、触媒特性２が大きいもの（触媒No.３
５）か、または目的活性３と強い相関関係にある参照活
性３の活性データを参照（触媒No.９１）して選定す
る。その結果、たとえば触媒No.３３、３５、４０、５
７、９１を目的触媒反応に好適な触媒として選定する。Catalyst for target catalytic reaction 3: In the above operation, target catalytic reaction 3 has a large catalytic characteristic 3 (product of specific surface area and electron-hole vs. lifetime), and further characteristic-catalytic characteristic of reference activity library 4, it is presumed that a crystal system having an amorphous (0) crystal structure is preferable, and among them, a catalyst having a large catalyst characteristic 2 (electron-hole pair lifetime) is presumed to be suitable. A catalyst having a large value of the catalyst characteristic 3 of (2) is selected. At this time, the characteristic value of the catalyst used as the sample catalyst for the search experiment (catalyst No. 10-1)
The catalysts having characteristic values larger than 5.8 (maximum) (catalyst Nos. 33, 35, 40, 91, 57, 74, 94,
It is desirable to select 80). In order to further reduce the diameter, a catalyst having a catalyst characteristic 4 of 0 (amorphous) (catalyst No. 33,
40, 57) or those having large catalytic characteristics 2 (catalyst No. 3)
5) Alternatively, reference is made to the activity data of reference activity 3 having a strong correlation with target activity 3 (catalyst No. 91). As a result, for example, catalyst Nos. 33, 35, 40, 5
7, 91 are selected as suitable catalysts for the target catalytic reaction.
【００６９】このように本発明によれば、目的触媒反応
に好適に使用できると推定される触媒を選定することが
できる。As described above, according to the present invention, it is possible to select a catalyst which is presumed to be suitably used for a target catalytic reaction.
【００７０】また、探索実験で得られた活性データ、さ
らには選定された触媒の目的触媒反応での活性データを
参照活性ライブラリに登録することにより、より一層充
実した触媒の探索が可能になる。Further, by registering the activity data obtained in the search experiment and the activity data of the selected catalyst in the target catalytic reaction in the reference activity library, it becomes possible to search for a more complete catalyst.
【００７１】本発明はまた、触媒の設計法にも関する。
すなわち、上記の方法で探索し選定した触媒が目的触媒
反応において必ずしも充分な触媒活性を示さなかった場
合や、さらに触媒活性の高い触媒を必要とする場合、上
記触媒の探索で得た参照活性と触媒特性の関係に基づく
触媒特性を有する新しい触媒を設計することができる。The present invention also relates to a method for designing a catalyst.
That is, when the catalyst searched and selected by the above method does not necessarily show sufficient catalytic activity in the target catalytic reaction, or when a catalyst having a higher catalytic activity is required, the reference activity obtained in the search for the above catalyst is compared with the reference activity obtained in the search for the catalyst. A new catalyst having catalytic properties based on the relationship of the catalytic properties can be designed.
【００７２】たとえば無定形（触媒特性４が０）で電子
−正孔対寿命（触媒特性２）が大きく、しかも比表面積
と電子−正孔対寿命の積（触媒特性３）が大きい触媒
は、目的触媒反応３で優れた触媒活性を示すと予測され
るので、触媒を製造するときに、以上の３つの触媒特性
を有するように作製するか、３つの触媒特性でスクリー
ニングするればよい。For example, an amorphous catalyst (catalytic property 4 is 0), a large electron-hole pair lifetime (catalytic property 2), and a large product of the specific surface area and the electron-hole pair lifetime (catalytic property 3) are as follows: Since the target catalyst reaction 3 is expected to show excellent catalytic activity, it is only necessary to prepare the catalyst so as to have the above three catalytic properties or to screen using the three catalytic properties when producing the catalyst.
【００７３】さらに、このようにして探索または設計さ
れた好適な触媒について、参照活性ライブラリおよび／
または特性−参照活性ライブラリなどを参考にして、目
的触媒反応における最適な反応条件を決定することもで
きる。Further, for the suitable catalyst searched or designed in this manner, a reference activity library and / or
Alternatively, the optimum reaction conditions in the target catalytic reaction can be determined with reference to a property-reference activity library or the like.
【００７４】すなわち、参照活性ライブラリ（２）に登
録されている複数の触媒反応において、部分的に反応条
件が異なる触媒反応間の参照活性データを比較し、より
高い活性を与える反応条件を求め、この反応条件を目的
反応に適用する。That is, in a plurality of catalyst reactions registered in the reference activity library (2), reference activity data between catalyst reactions having partially different reaction conditions is compared, and a reaction condition giving higher activity is obtained. These reaction conditions are applied to the target reaction.
【００７５】たとえば参照活性１と参照活性２とは反応
条件として反応温度が異なる（参照活性１では２５℃、
参照活性２では４５℃）だけであるが、殆どの触媒につ
いて反応温度が低い参照活性１の方が活性（水素発生
率）が高い。したがって、目的活性が参照活性２と強い
相関関係が得られている場合、目的反応をより低い反応
温度で行なうことにより活性が向上することが期待でき
る。For example, the reference activity 1 and the reference activity 2 have different reaction temperatures as reaction conditions (for reference activity 1, 25 ° C.
(Reference activity 2 is only 45 ° C.), but for most catalysts, reference activity 1 having a lower reaction temperature has higher activity (hydrogen generation rate). Therefore, when the target activity has a strong correlation with the reference activity 2, the activity can be expected to be improved by performing the target reaction at a lower reaction temperature.
【００７６】以上に光触媒を中心に説明したが、本発明
の方法は、触媒に固有の特性と反応活性の相関関係が予
測し難いその他の触媒を含め、すべての触媒の探索、設
計、さらに最適反応条件の決定などにも適用できる。Although the above description has been focused on photocatalysts, the method of the present invention searches for, designs, and optimizes all catalysts, including other catalysts, in which the correlation between the specific properties of the catalyst and the reaction activity is difficult to predict. It can be applied to determination of reaction conditions and the like.
【００７７】また、本発明は触媒ライブラリを作成し、
１０〜２０個程度の標準サンプル触媒を常備しておけ
ば、少ない数の実験結果をパーソナルコンピュータを用
いてデータ処理することにより簡単に触媒の探索選定、
さらには触媒設計、最適反応条件の決定が可能である。Further, the present invention creates a catalyst library,
If about 10 to 20 standard sample catalysts are kept on hand, a small number of experimental results can be processed and processed using a personal computer to easily search and select catalysts.
Furthermore, it is possible to determine the catalyst design and the optimum reaction conditions.
【００７８】したがって本発明は、前記触媒ライブラリ
を格納した記録媒体にも関する。Therefore, the present invention also relates to a recording medium storing the above-mentioned catalyst library.
【００７９】[0079]
【発明の効果】本発明によれば、触媒に固有の特性から
予測し難い触媒反応に好適に用いることができる触媒を
簡単で少数の実験で推定することができ、また適した触
媒を設計することができる。According to the present invention, a catalyst which can be suitably used for a catalytic reaction which is difficult to predict from characteristics inherent to the catalyst can be estimated with a simple and few experiments, and a suitable catalyst is designed. be able to.
───────────────────────────────────────────────────── フロントページの続き (51)Int.Cl.7 識別記号 ＦＩ テーマコート゛(参考） Ｃ０７Ｂ 61/00 ３００ Ｃ０７Ｂ 61/00 ３００ Ｇ０１Ｎ 31/10 Ｇ０１Ｎ 31/10 Ｆターム(参考） 2G042 AA04 FA07 4G069 AA20 BA04A BA04B BA48A CA10 CA17 CC33 4H006 AA05 AC26 BA10 BA30 BA95 BB31 4H039 CE90 CG40 ──────────────────────────────────────────────────の Continued on the front page (51) Int.Cl. 7 Identification symbol FI Theme coat ゛ (Reference) C07B 61/00 300 C07B 61/00 300 G01N 31/10 G01N 31/10 F-term (Reference) 2G042 AA04 FA07 4G069 AA20 BA04A BA04B BA48A CA10 CA17 CC33 4H006 AA05 AC26 BA10 BA30 BA95 BB31 4H039 CE90 CG40
Claims (8)
索実験用サンプル触媒を使用して目的触媒反応を行ない
目的活性データを取得し、(II)この目的活性データと、
つぎの３つのライブラリ： （１）複数の触媒についての１または２以上の特性値か
らなる触媒特性ライブラリ、（２）該触媒特性ライブラ
リに収納された１または２以上の触媒を実際に参照用の
触媒反応に供して得られた１または２以上の触媒活性に
関するデータからなる参照活性ライブラリ、および
（３）触媒特性ライブラリ中の各特性値と参照活性ライ
ブラリ中の各参照活性データとの相関関係を調べ、それ
らの相関関係を記号化または数値化したテーブルからな
る特性−参照活性ライブラリを含む触媒ライブラリの参
照活性ライブラリ（２）中の参照活性データとの相関関
係を調べて目的反応活性と相関関係にある１または２以
上の参照活性を決定し、(III)該決定された１または２
以上の参照活性と相関関係の強い１または２以上の触媒
特性を特性−参照活性ライブラリ（３）中から探索し、
(IV)該探索された１または２以上の触媒特性について高
い目的反応活性を与えると予測される特性値を有する１
または２以上の目的触媒を触媒特性ライブラリ（１）か
ら選定するか、または(V)前記(II)で決定された１また
は２以上の参照活性と相関関係の強い触媒特性を特性−
参照活性ライブラリ（３）中から探索できない場合、参
照活性ライブラリ（２）中で高い触媒活性を有する目的
触媒を選定する触媒の探索方法。1. An objective catalytic reaction is performed by using (I) one or more preselected sample catalysts for a search experiment to obtain objective activity data, and (II) the objective activity data:
The following three libraries: (1) a catalyst property library comprising one or more property values of a plurality of catalysts; and (2) one or more catalysts stored in the catalyst property library for reference. A reference activity library comprising one or more catalytic activity data obtained by subjecting to a catalytic reaction; and (3) a correlation between each characteristic value in the catalytic property library and each reference activity data in the reference activity library. Investigating and correlating the correlations with reference activity data in the reference activity library (2) of the catalyst library including the reference activity library—characteristics consisting of a table in which the correlation is symbolized or digitized, and examining the correlation with the target reaction activity Determining one or more reference activities in (III), the determined one or two
Searching the property-reference activity library (3) for one or more catalyst properties having a strong correlation with the above reference activity,
(IV) one having a characteristic value expected to give a high target reaction activity with respect to the one or more catalyst characteristics searched for;
Alternatively, two or more target catalysts are selected from the catalyst property library (1), or (V) a catalyst property having a strong correlation with one or more reference activities determined in (II) above.
A method for searching for a catalyst which selects a target catalyst having high catalytic activity in the reference activity library (2) when the search cannot be performed from the reference activity library (3).
索実験用サンプル触媒を使用して目的触媒反応を行ない
目的活性データを取得し、(II)この目的活性データと、
つぎの３つのライブラリ：（１）複数の触媒についての
１または２以上の特性値からなる触媒特性ライブラリ、
（２）該触媒特性ライブラリに収納された１または２以
上の触媒を実際に参照用の触媒反応に供して得られた１
または２以上の触媒活性に関するデータからなる参照活
性ライブラリ、および（３）触媒特性ライブラリ中の各
特性値と参照活性ライブラリ中の各参照活性データとの
相関関係を調べ、それらの相関関係を記号化または数値
化したテーブルからなる特性−参照活性ライブラリを含
む触媒ライブラリの参照活性ライブラリ（２）中の参照
活性データとの相関関係を調べて目的反応活性と相関関
係にある１または２以上の参照活性を決定し、(III)該
決定された１または２以上の参照活性と相関関係の強い
１または２以上の触媒特性を特性−参照活性ライブラリ
（３）中から探索し、(VI)探索された１または２以上の
触媒特性について高い目的反応活性を与えると推定され
る特性値を有する目的触媒を設計する触媒の設計方法。2. (I) A target catalytic reaction is carried out using one or more sample catalysts for search experiments selected in advance to obtain target activity data. (II)
The following three libraries: (1) a catalyst property library consisting of one or more property values for a plurality of catalysts;
(2) One or two or more catalysts stored in the catalyst characteristic library are actually obtained by subjecting them to a reference catalytic reaction.
Alternatively, a reference activity library comprising data on two or more catalytic activities, and (3) a correlation between each characteristic value in the catalyst property library and each reference activity data in the reference activity library is examined, and the correlation is symbolized. Alternatively, the correlation between reference characteristics data in the reference activity library (2) of the catalyst library including the characteristic-reference activity library consisting of a digitized table is examined, and one or more reference activities correlated with the target reaction activity are examined. (III) searching the property-reference activity library (3) for one or more catalyst properties having a strong correlation with the determined one or more reference activities, and (VI) A catalyst designing method for designing a target catalyst having a characteristic value estimated to give high target reaction activity for one or more catalyst characteristics.
索実験用サンプル触媒を使用して目的触媒反応を行ない
目的活性データを取得し、(II)この目的活性データと、
つぎの３つのライブラリ： （１）複数の触媒についての１または２以上の特性値か
らなる触媒特性ライブラリ、（２）該触媒特性ライブラ
リに収納された１または２以上の触媒を実際に参照用の
触媒反応に供して得られた１または２以上の触媒活性に
関するデータからなる参照活性ライブラリ、および
（３）触媒特性ライブラリ中の各特性値と参照活性ライ
ブラリ中の各参照活性データとの相関関係を調べ、それ
らの相関関係を記号化または数値化したテーブルからな
る特性−参照活性ライブラリを含む触媒ライブラリの参
照活性ライブラリ（２）中の参照活性データとの相関関
係を調べて目的反応活性と相関関係にある１または２以
上の参照活性を決定し、(III)該決定された１または２
以上の参照活性と相関関係の強い１または２以上の触媒
特性を特性−参照活性ライブラリ（３）中から探索し、
(IV)該探索された１または２以上の触媒特性について高
い目的反応活性を与えると予測される特性値を有する１
または２以上の目的触媒を触媒特性ライブラリ（１）か
ら選定するか、または(V)前記(II)で決定された１また
は２以上の参照活性と相関関係の強い触媒特性を特性−
参照活性ライブラリ（３）中から探索できない場合、参
照活性ライブラリ（２）中で高い触媒活性を有する目的
触媒を選定し、(VII)前記(II)で決定された１または２
以上の参照活性の触媒反応における反応条件と部分的に
異なる反応条件が採用されている類似触媒反応に基づく
参照活性を参照活性ライブラリ（２）中から１または２
以上選び出し、(VIII)前記(VII)で選出された類似触媒
反応における反応条件および参照活性と前記(II)で決定
された１または２以上の参照活性の触媒反応における反
応条件および参照活性との比較に基づき、前記(IV)また
は(V)で選定された１または２以上の目的触媒の最適反
応条件を決定する触媒反応における最適触媒および最適
触媒反応条件の決定方法。(I) obtaining desired activity data by performing a desired catalytic reaction using one or more sample catalysts for search experiments selected in advance, and (II) obtaining the desired activity data;
The following three libraries: (1) a catalyst property library comprising one or more property values of a plurality of catalysts; and (2) one or more catalysts stored in the catalyst property library for reference. A reference activity library comprising one or more catalytic activity data obtained by subjecting to a catalytic reaction; and (3) a correlation between each characteristic value in the catalytic property library and each reference activity data in the reference activity library. Investigating and correlating the correlations with reference activity data in the reference activity library (2) of the catalyst library including the reference activity library—characteristics consisting of a table in which the correlation is symbolized or digitized, and examining the correlation with the target reaction activity Determining one or more reference activities in (III), the determined one or two
Searching the property-reference activity library (3) for one or more catalyst properties having a strong correlation with the above reference activity,
(IV) one having a characteristic value expected to give a high target reaction activity with respect to the one or more catalyst characteristics searched for;
Alternatively, two or more target catalysts are selected from the catalyst property library (1), or (V) a catalyst property having a strong correlation with one or more reference activities determined in (II) above.
If it is not possible to search from the reference activity library (3), a target catalyst having high catalytic activity is selected from the reference activity library (2), and (VII) 1 or 2 determined in the above (II) is selected.
A reference activity based on a similar catalytic reaction employing reaction conditions partially different from the reaction conditions in the above-described catalytic reaction of the reference activity is selected from the reference activity library (2) by 1 or 2
(VIII) The reaction conditions and reference activities in the similar catalytic reaction selected in (VII) and the reaction conditions and reference activities in the catalytic reaction of one or more reference activities determined in (II). A method for determining an optimal catalyst and an optimal catalytic reaction condition in a catalytic reaction for determining an optimal reaction condition of one or more target catalysts selected in (IV) or (V) based on the comparison.
れかに記載の方法。4. The method according to claim 1, wherein the catalyst is a photocatalyst.
サンプル触媒についての目的反応活性データを参照活性
ライブラリに登録する請求項１〜３のいずれかに記載の
方法。5. The method according to claim 1, wherein the target reaction activity data of the sample catalyst for a search experiment obtained in claim 1 or 2 is registered in a reference activity library.
触媒特性値を触媒特性ライブラリに登録し、さらに請求
項１で選定した目的触媒および請求項２で設計した目的
触媒についての目的反応活性データを参照活性ライブラ
リに登録する請求項１〜５のいずれかに記載の方法。6. A catalyst characteristic value for the target catalyst designed in claim 2 is registered in a catalyst characteristic library, and further, target reaction activity data for the target catalyst selected in claim 1 and the target catalyst designed in claim 2. The method according to any one of claims 1 to 5, wherein is registered in a reference activity library.
以上の特性値からなる触媒特性ライブラリを作成し、
（２）該触媒特性ライブラリに収納された１または２以
上の触媒を実際に参照用の触媒反応に供して得られた１
または２以上の触媒活性に関するデータからなる参照活
性ライブラリを作成し、（３）触媒特性ライブラリ中の
各特性値と参照活性ライブラリ中の各参照活性データと
の相関関係を調べ、それらの相関関係を記号化または数
値化したテーブルからなる特性−参照活性ライブラリ作
成することからなる触媒ライブラリの作成方法。7. (1) 1 or 2 for a plurality of catalysts
Create a catalyst characteristic library consisting of the above characteristic values,
(2) One or two or more catalysts stored in the catalyst characteristic library are actually obtained by subjecting them to a reference catalytic reaction.
Alternatively, a reference activity library composed of data on two or more catalytic activities is prepared, and (3) a correlation between each characteristic value in the catalyst characteristic library and each reference activity data in the reference activity library is examined, and the correlation is determined. A method for creating a catalyst library comprising creating a characteristic-reference activity library consisting of a symbolized or digitized table.
以上の特性値からなる触媒特性ライブラリ、（２）該触
媒特性ライブラリに収納された１または２以上の触媒を
実際に参照用の触媒反応に供して得られた１または２以
上の触媒活性に関するデータからなる参照活性ライブラ
リ、および（３）触媒特性ライブラリ中の各特性値と参
照活性ライブラリ中の各参照活性データとの相関関係を
調べ、それらの相関関係を記号化または数値化したテー
ブルからなる特性−参照活性ライブラリを含む触媒ライ
ブラリが格納されてなる記録媒体。8. (1) 1 or 2 for a plurality of catalysts
(2) data on one or more catalyst activities obtained by actually subjecting one or more catalysts contained in the catalyst property library to a reference catalytic reaction And (3) a correlation between each characteristic value in the catalytic characteristic library and each reference activity data in the reference activity library, and a characteristic comprising a table in which the correlation is symbolized or digitized. A recording medium in which a catalyst library including a reference activity library is stored.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| JP2000072691A JP4553443B2 (en) | 2000-03-15 | 2000-03-15 | Catalyst search method |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| JP2000072691A JP4553443B2 (en) | 2000-03-15 | 2000-03-15 | Catalyst search method |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| JP2001264309A true JP2001264309A (en) | 2001-09-26 |
| JP4553443B2 JP4553443B2 (en) | 2010-09-29 |
Family
ID=18591058
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| JP2000072691A Expired - Fee Related JP4553443B2 (en) | 2000-03-15 | 2000-03-15 | Catalyst search method |
Country Status (1)
| Country | Link |
|---|---|
| JP (1) | JP4553443B2 (en) |
Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2003230839A (en) * | 2002-02-08 | 2003-08-19 | National Institute Of Advanced Industrial & Technology | Rapid preparation method for many kinds of solid catalysts and device used therefor |
Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2001097892A (en) * | 1999-09-30 | 2001-04-10 | Nec Corp | Method for developing catalyst, catalyst developing system and developing apparatus therefor |
| JP2002336685A (en) * | 2001-05-21 | 2002-11-26 | Meidensha Corp | Method for predicting photocatalyst reaction and system for the same as well as program and recording medium for the same |
| JP2004500614A (en) * | 1999-04-26 | 2004-01-08 | ノヴァスクリーン バイオサイエンシズ コーポレーション | Receptor selectivity mapping |
-
2000
- 2000-03-15 JP JP2000072691A patent/JP4553443B2/en not_active Expired - Fee Related
Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2004500614A (en) * | 1999-04-26 | 2004-01-08 | ノヴァスクリーン バイオサイエンシズ コーポレーション | Receptor selectivity mapping |
| JP2001097892A (en) * | 1999-09-30 | 2001-04-10 | Nec Corp | Method for developing catalyst, catalyst developing system and developing apparatus therefor |
| JP2002336685A (en) * | 2001-05-21 | 2002-11-26 | Meidensha Corp | Method for predicting photocatalyst reaction and system for the same as well as program and recording medium for the same |
Non-Patent Citations (1)
| Title |
|---|
| JPN6010016462, ＣＩＣＳＪ, 20000215, 第１８巻第１号, ８−１３ページ * |
Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP2003230839A (en) * | 2002-02-08 | 2003-08-19 | National Institute Of Advanced Industrial & Technology | Rapid preparation method for many kinds of solid catalysts and device used therefor |
Also Published As
| Publication number | Publication date |
|---|---|
| JP4553443B2 (en) | 2010-09-29 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Goldsmith et al. | Machine learning for heterogeneous catalyst design and discovery | |
| Suvarna et al. | A generalized machine learning framework to predict the space-time yield of methanol from thermocatalytic CO2 hydrogenation | |
| Graciani et al. | Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2 | |
| Frenkel et al. | Synchrotron techniques for in situ catalytic studies: capabilities, challenges, and opportunities | |
| US7979215B2 (en) | Methods and systems for evaluating CGH candidate probe nucleic acid sequences | |
| JP5805535B2 (en) | Analysis of melting curves, especially melting curves for dsDNA and proteins | |
| Yang et al. | Discovery of complex oxides via automated experiments and data science | |
| Li et al. | Characterization of oxidation and reduction of Pt–Ru and Pt–Rh–Ru alloys by atom probe tomography and comparison with Pt–Rh | |
| CN100400524C (en) | A method of manufacturing ethylene oxide | |
| Pu et al. | Nature and reactivity of oxygen species on/in silver catalysts during ethylene oxidation | |
| Tian et al. | Predicting adsorption energies using multifidelity data | |
| Gunturu et al. | A kinetic model for the synthesis of high-molecular-weight alcohols over a sulfided Co− K− Mo/C catalyst | |
| JP2001264309A (en) | Catalyst searching method | |
| Jaumot et al. | Application of multivariate curve resolution to the analysis of yeast genome-wide screens | |
| Tilgner et al. | H2-generation from alcohols by the MOF-based noble metal-free photocatalyst Ni/CdS/TiO2@ MIL-101 | |
| Lockemeyer et al. | Ethylene oxide catalysis under commercial conditions–a guide for researchers | |
| Yan et al. | Development of machine learning models to enhance element-doped g-C3N4 photocatalyst for hydrogen production through splitting water | |
| Díaz et al. | Kinetic modelling of the glycerol oxidation in the liquid phase: comparison of Pt, Au and Ag AS active phases | |
| Carley et al. | Activation of oxygen at metal surfaces | |
| Kar et al. | Using DIT-FFT algorithm for identification of protein coding region in eukaryotic gene | |
| Okhlopkova et al. | Improved thermal stability of PdZn/TiO2coating by Ce doping | |
| Stoney et al. | Discrimination and classification among common items of evidence using particle combination profiles | |
| US20080040047A1 (en) | Systems and Computer Program Products for Probe Set Design | |
| Casciato et al. | Initial experimental design methodology incorporating expert conjecture, prior data, and engineering models for deposition of iridium nanoparticles in supercritical carbon dioxide | |
| Jia et al. | Selective Dehydrofluorination of 1, 1, 1, 3, 3‐Pentafluoropropane to Synthesize Tetrafluoropropylene and Trifluoropropyne over the ZnO/Cr2O3 Catalysts |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| A621 | Written request for application examination |
Free format text: JAPANESE INTERMEDIATE CODE: A621 Effective date: 20070306 |
|
| A131 | Notification of reasons for refusal |
Free format text: JAPANESE INTERMEDIATE CODE: A131 Effective date: 20100330 |
|
| A521 | Request for written amendment filed |
Free format text: JAPANESE INTERMEDIATE CODE: A523 Effective date: 20100518 |
|
| RD03 | Notification of appointment of power of attorney |
Free format text: JAPANESE INTERMEDIATE CODE: A7423 Effective date: 20100518 |
|
| A521 | Request for written amendment filed |
Free format text: JAPANESE INTERMEDIATE CODE: A821 Effective date: 20100518 |
|
| TRDD | Decision of grant or rejection written | ||
| A01 | Written decision to grant a patent or to grant a registration (utility model) |
Free format text: JAPANESE INTERMEDIATE CODE: A01 Effective date: 20100629 |
|
| A01 | Written decision to grant a patent or to grant a registration (utility model) |
Free format text: JAPANESE INTERMEDIATE CODE: A01 |
|
| A61 | First payment of annual fees (during grant procedure) |
Free format text: JAPANESE INTERMEDIATE CODE: A61 Effective date: 20100713 |
|
| FPAY | Renewal fee payment (event date is renewal date of database) |
Free format text: PAYMENT UNTIL: 20130723 Year of fee payment: 3 |
|
| R150 | Certificate of patent or registration of utility model |
Free format text: JAPANESE INTERMEDIATE CODE: R150 |
|
| LAPS | Cancellation because of no payment of annual fees |