CN114878760A - Method for adsorption analysis of carbon monoxide on rhodium-doped platinum selenide - Google Patents
Method for adsorption analysis of carbon monoxide on rhodium-doped platinum selenide Download PDFInfo
- Publication number
- CN114878760A CN114878760A CN202210807617.9A CN202210807617A CN114878760A CN 114878760 A CN114878760 A CN 114878760A CN 202210807617 A CN202210807617 A CN 202210807617A CN 114878760 A CN114878760 A CN 114878760A
- Authority
- CN
- China
- Prior art keywords
- rhodium
- platinum selenide
- doped platinum
- carbon monoxide
- selenide
- 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.)
- Pending
Links
Images
Classifications
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N33/00—Investigating or analysing materials by specific methods not covered by groups G01N1/00 - G01N31/00
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N23/00—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00
- G01N23/02—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by transmitting the radiation through the material
- G01N23/04—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by transmitting the radiation through the material and forming images of the material
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N23/00—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00
- G01N23/20—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by using diffraction of the radiation by the materials, e.g. for investigating crystal structure; by using scattering of the radiation by the materials, e.g. for investigating non-crystalline materials; by using reflection of the radiation by the materials
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N23/00—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00
- G01N23/20—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by using diffraction of the radiation by the materials, e.g. for investigating crystal structure; by using scattering of the radiation by the materials, e.g. for investigating non-crystalline materials; by using reflection of the radiation by the materials
- G01N23/207—Diffractometry using detectors, e.g. using a probe in a central position and one or more displaceable detectors in circumferential positions
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N23/00—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00
- G01N23/22—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by measuring secondary emission from the material
- G01N23/225—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by measuring secondary emission from the material using electron or ion
- G01N23/2251—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by measuring secondary emission from the material using electron or ion using incident electron beams, e.g. scanning electron microscopy [SEM]
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N23/00—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00
- G01N23/22—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by measuring secondary emission from the material
- G01N23/227—Measuring photoelectric effect, e.g. photoelectron emission microscopy [PEEM]
- G01N23/2273—Measuring photoelectron spectrum, e.g. electron spectroscopy for chemical analysis [ESCA] or X-ray photoelectron spectroscopy [XPS]
-
- Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
- Y02—TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE
- Y02A—TECHNOLOGIES FOR ADAPTATION TO CLIMATE CHANGE
- Y02A50/00—TECHNOLOGIES FOR ADAPTATION TO CLIMATE CHANGE in human health protection, e.g. against extreme weather
- Y02A50/20—Air quality improvement or preservation, e.g. vehicle emission control or emission reduction by using catalytic converters
Abstract
The invention relates to an adsorption analysis method for carbon monoxide on rhodium-doped platinum selenide, which is characterized in that the adsorption capacity of the rhodium-doped platinum selenide is analyzed by carrying out structure optimization on the rhodium-doped platinum selenide and testing the adsorption capacity of the carbon monoxide by using the rhodium-doped platinum selenide with the optimized structure, and the desorption capacity of the rhodium-doped platinum selenide is optimized by desorbing the rhodium-doped platinum selenide with the optimized structure for adsorbing the carbon monoxide. The invention canThe method is used for diagnosing latent overheat faults of dry-type electric equipment with epoxy resin as a main insulating medium. Aiming at the problem of long experimental period of research and development and performance test of gas-sensitive materials, the invention can simulate Rh-PtSe from the mechanism 2 The gas-sensitive response characteristic of the carbon monoxide provides guidance for the sensing detection of a resistance type and a field effect transistor of toxic gas, and can reveal the carbon monoxide molecule in Rh-PtSe from a microscopic level 2 The adsorption condition of (3).
Description
Technical Field
The invention belongs to the technical field of gas-sensitive characteristics of transition metal disulfides, and particularly relates to an adsorption analysis method for carbon monoxide on rhodium-doped platinum selenide.
Background
Dry-type power equipment such as a reactor, a transformer and the like mainly uses epoxy resin as an insulating medium, and the equipment is easy to have the problem of local overheating in the long-term operation process, so that the epoxy resin is heated and decomposed into a plurality of gas components, wherein CO and HCHO are important pyrolysis products, but the CO and HCHO are difficult to effectively detect due to high toxicity, and cause serious harm to equipment operation and maintenance personnel.
Currently, a two-dimensional Transition Metal Disulfide (TMD) monolayer has become a hot research material in the field of gas sensing, and has the advantages of low cost, fast response, high sensitivity and the like when being used for gas-sensitive detection. MoS 2 、MoSe 2 、WS 2 And HfSe 2 The TMD materials have been theoretically proven to be useful for gas detection, and studies have shown that noble metal TMD (MX 2, M = Pt and Pd, X = S, Se and Te) having different physicochemical properties from the commonly used TMD materials is more suitable for the perception of toxic gases, e.g., MoSe 2 The single layer has direct semiconductor properties, and PtSe 2 The monolayer has indirect semiconductor characteristics. Further, PtSe 2 Single layer pair of CO, NO and NO 2 The excellent sensing performance of the micromolecular gas is theoretically proved. Wang et al successfully synthesized PtSe by direct selenization 2 Monolayer, which greatly facilitates PtSe 2 The method is applied to the field of gas sensing. The above findings motivate us to further understand PtSe for CO perception 2 The single-molecule layer material has very important significance for detecting toxic gas in severe environment.
Density Functional Theory (DFT) is the most popular first principle in quantum chemistry and computational chemistry, and the Theory itself is based on the basic equation of quantum mechanics, namely schrodinger equation. Due to the superiority of the Density Functional Theory on the calculated amount and the calculated precision, the method has practical application value in the field of calculation simulation, has wide application and long history, and can be used for gas adsorption research. However, no method for analyzing the carbon monoxide adsorption of rhodium-doped platinum selenide exists at present.
Disclosure of Invention
The invention aims to overcome the defects of the prior art, provides an adsorption analysis method for carbon monoxide on rhodium-doped platinum selenide, and can simulate Rh-PtSe on the mechanism 2 The gas-sensitive response characteristic to carbon monoxide provides guidance for the sensing detection of a resistor type and a field effect transistor of toxic gas, and can reveal carbon monoxide molecules in Rh-PtSe from a microscopic level 2 The adsorption condition of (3).
The technical problem to be solved by the invention is realized by adopting the following technical scheme:
a method for analyzing the adsorption of carbon monoxide on rhodium-doped platinum selenide, which comprises the following steps:
step 1, selecting a calculation method of a rhodium-doped platinum selenide molecular structure, and selecting calculation parameters;
step 3, performing adsorption simulation by using carbon monoxide molecules close to the rhodium-doped platinum selenide molecules with optimized structures;
step 4, obtaining the adsorption capacity of the rhodium-doped platinum selenide molecules with optimized structure according to adsorption simulation;
step 5, preparing and characterizing the rhodium-doped platinum selenide molecules with optimized structures;
and 6, carrying out desorption analysis on the rhodium-doped platinum selenide molecules with the optimized structures of the adsorbed carbon monoxide molecules, and optimizing a desorption method of the rhodium-doped platinum selenide molecules.
Moreover, the calculation method for selecting the rhodium-doped platinum selenide molecular structure in the step 1 comprises the following steps:
step 1.1, performing first-principle calculation on a GUI (graphical user interface) of an MS (Mobile station) platform by using a DMol3 package;
step 1.2, taking the electronic exchange and related terms into consideration by adopting a Perew-Burke-Emzerhof function in generalized gradient approximation;
step 1.3, selecting a DFT-D2 method to analyze van der Waals force and long-range interaction;
and 1.4, selecting a double numerical value plus polarization as a base group of an atomic orbit, and solving the relativistic effect of the rhodium dopant by a DFT half-core pseudopotential method.
Moreover, the calculation parameters selected in step 1 include: selecting 10 multiplied by 1 for k point grid sampling; self-consistent cyclic energy extraction 10 -6 Ha; global orbit cutoff radius selection
(ii) a The tailing was selected to be 0.005.
Moreover, the specific implementation method of the step 2 is as follows: the 3 x 3 super cell of the rhodium-doped platinum selenide monolayer was chosen to have a vacuum region of 20 a, and the energy consumption of the rhodium intercalation process was calculated using the formation energy of rhodium in place of seleniumE form ：
WhereinE Rh-PtSe2 For the total energy embedded in the rhodium monolayer,E PtSe2 is the total energy of the platinum selenide monolayer,
is the chemical potential of the isolated rhodium atom,
is the chemical potential of the separated selenium atom.
Moreover, the initial atomic distance of the carbon monoxide molecule used in the step 3 is determined by optimizing the maximum adsorption energy of the rhodium-doped platinum selenide through the structure, and the maximum adsorption energy isE ad The calculation method comprises the following steps:
E ad = E Rh-PtSe2/gas -E Rh-PtSe2 -E gas
whereinE Rh-PtSe2/gas Optimizing the total energy of the rhodium-doped platinum selenide gas/gas system for the structure;E Rh-PtSe2 the total energy of the rhodium-doped platinum selenide monolayer is optimized for an isolated structure,E gas is the total energy of the carbon monoxide gas molecule.
Moreover, the specific implementation method of the step 4 is as follows:
4.1, analyzing the doping behavior of rhodium on the platinum selenide single layer through charge distribution;
step 4.2, according to the calculated energy consumptionE form Analyzing the substitution reaction effect of rhodium on the surface of platinum selenide;
step 4.3, according to Mulliken population analysis, the atomic charge of the rhodium dopant and the molecular charge Q of the gas substance after adsorption in the intercalation process T (ii) a If Q T A positive value indicates that the rhodium-doped platinum selenide has an electron donating property, Q T A negative value indicates that the rhodium-doped platinum selenide monolayer has the electron loss characteristic;
4.4, optimizing the conductivity of the rhodium-doped platinum selenide and the platinum selenide through an energy band structure and an electronic state density comparison structure;
and 4.5, drawing a function diagram according to the steps 4.1 to 4.4 to obtain the rhodium-doped platinum selenide molecular adsorption capacity after structure optimization.
Moreover, the specific implementation method of step 5 is as follows: taking rhodium and platinum selenide as targets, wherein the rhodium stands for 24 hours in a vacuum environment at 0.01Pa and 20 ℃, the platinum selenide firstly rises to 400 ℃ at the speed of 10 ℃/min, then falls to room temperature at the speed of 50 ℃/min, and stands for 48 hours in the vacuum environment at 0.001 Pa; preparing a rhodium-doped platinum selenide two-dimensional nano material by a direct current-radio frequency co-sputtering method, and performing pre-sputtering and then co-sputtering; the pre-sputtering pressure is 1.5Pa, the sputtering power is 50W, and the sputtering time is 30 min; the co-sputtering pressure is 1.0Pa, the sputtering power is 150W, the sputtering time is 120min, the target-base distance is 120mm, and the sputtering temperature is 150 ℃; Rh-PtSe is characterized by adopting a scanning electron microscope, an X-ray photoelectron spectrometer, an X-ray diffractometer and a transmission electron microscope 2 The surface micro-morphology, the chemical components and the bonding structure thereof.
Moreover, the specific implementation method of step 6 is as follows: the desorption capacity of rhodium-doped platinum selenide after carbon monoxide is captured is compared by adopting a thermal evaporation and ultraviolet irradiation method, and the rhodium-doped platinum selenide with good effect is selected as a desorption method.
The invention has the advantages and positive effects that:
according to the invention, the adsorption capacity analysis of the rhodium-doped platinum selenide is obtained by carrying out structure optimization on the rhodium-doped platinum selenide and carrying out carbon monoxide adsorption capacity test by using the rhodium-doped platinum selenide with the optimized structure, and the desorption capacity of the rhodium-doped platinum selenide is optimized while carrying out desorption on the rhodium-doped platinum selenide with the optimized structure for adsorbing carbon monoxide. The invention can be used for diagnosing latent overheat fault of dry-type power equipment using epoxy resin as a main insulating medium. Aiming at the problem of long experimental period of research and development and performance test of gas-sensitive materials, the invention can simulate Rh-PtSe from the mechanism 2 The gas-sensitive response characteristic to carbon monoxide provides guidance for the sensing detection of the resistance type and the field effect transistor of toxic gas, and the carbon monoxide can be detected from a microscopic layerDiscloses the carbon monoxide molecule in Rh-PtSe 2 The adsorption condition of (3).
Drawings
FIG. 1 shows Rh-PtSe according to the present invention 2 Desorption capacity after CO capture is plotted.
Detailed Description
The present invention will be described in further detail with reference to the accompanying drawings.
A method for analyzing the adsorption of carbon monoxide on rhodium-doped platinum selenide, which comprises the following steps:
step 1, selecting a calculation method of a rhodium-doped platinum selenide molecular structure, and selecting calculation parameters.
The method comprises the following steps:
step 1.1, performing first-principle calculation on a GUI (graphical user interface) of an MS (Mobile station) platform by using a DMol3 package;
step 1.2, adopting Perew-Burke-Emzerhof (PBE) function in Generalized Gradient Approximation (GGA) to consider electron exchange and related terms;
step 1.3, selecting a DFT-D2 method to analyze van der Waals force and long-range interaction;
and 1.4, selecting a double numerical value plus (DNP) polarization as a basic group of atomic orbitals, and solving the relativistic effect of the rhodium dopant by a DFT half-nuclear pseudopotential (DSSP) method.
Wherein the selected calculation parameters comprise: sampling k points in a grid, and selecting 10 multiplied by 1 for geometric optimization and electronic calculation; self-consistent cyclic energy extraction 10 -6 Ha; global orbit cutoff radius selection
(ii) a The tail was chosen to be 0.005 and Ha was chosen to ensure good accuracy of the total energy of all systems.
And 2, optimizing the molecular structure of the rhodium-doped platinum selenide according to the selected calculation method and parameters.
The specific implementation method of the step is as follows: selecting a vacuum region of 20 angstroms for a 3 × 3 super cell of the rhodium-doped platinum selenide monolayer to prevent possible interaction between adjacent cells; and calculating rhodium by using the formation energy of rhodium instead of seleniumEnergy consumption of the embedding processE form ：
WhereinE Rh-PtSe2 For the total energy embedded in the rhodium monolayer,E PtSe2 is the total energy of the platinum selenide monolayer,
is the chemical potential of the isolated rhodium atom,
is the chemical potential of the separated selenium atom.
And 3, carrying out adsorption simulation by using carbon monoxide molecules close to the rhodium-doped platinum selenide molecules with the optimized structure.
Due to gas interactions, several adsorption configurations of CO are established, with initial atomic distances of CO around
To predict the most preferred structure determined by structurally optimizing the maximum adsorption energy of rhodium-doped platinum selenide, the maximum adsorption energyE ad The calculation method comprises the following steps:
E ad = E Rh-PtSe2/gas -E Rh-PtSe2 -E gas
whereinE Rh-PtSe2/gas Optimizing the total energy of a rhodium-doped platinum selenide solid/gas system for the structure;E Rh-PtSe2 the total energy of the rhodium-doped platinum selenide monolayer is optimized for an isolated structure,E gas is the total energy of the carbon monoxide gas molecule.
And 4, obtaining the adsorption capacity of the rhodium-doped platinum selenide molecules with the optimized structure according to adsorption simulation.
Step 4.1, analyzing the doping behavior of rhodium on the platinum selenide single layer through charge distribution: original PtSe 2 The constant lattice of the monolayer was 3.72A, the Pt-Se bond was measured as 2.54A, andRh- PtSe 2 the Rh substitution bond in the monolayer was bonded to 3 Pt atoms, with an equivalent length of 2.57A, slightly longer than Pt-Se.
Step 4.2, according to the calculated energy consumptionE form Analyzing the effect of the substitution reaction of rhodium on the surface of platinum selenide: is calculated to obtainE form Is-0.52 eV, which indicates PtSe 2 The substitution reaction of Rh on the surface is exothermic and entirely favours the tendency of energy transfer.
Step 4.3, according to Mulliken population analysis, the atomic charge of the rhodium dopant and the molecular charge Q of the gas substance after adsorption in the intercalation process T (ii) a If Q T A positive value indicates that the rhodium-doped platinum selenide has an electron donating property, Q T Negative values indicate that the rhodium-doped platinum selenide monolayer has electron-losing properties: rh dopant was positively charged to 0.136e according to Mulliken population analysis, and Rh was intercalated into PtSe 2 0.136e is released thereto in the monolayer process, i.e., the Rh dopant has an electron releasing property and facilitates the formation of Rh-Pt bonds.
And 4.4, optimizing the conductivity of the rhodium-doped platinum selenide and the platinum selenide through an energy band structure and an electronic state density comparison structure: rh-embedding PtSe 2 Then, increase PtSe 2 The carrier density of (2) reduces the energy barrier for electrons to jump from the valence band to the conduction band, thereby increasing PtSe 2 Is used for the electrical conductivity of (1).
Step 4.5, drawing a functional diagram according to the steps 4.1 to 4.4 to obtain the rhodium-doped platinum selenide molecular adsorption capacity after structure optimization: from the work function diagram, Rh-PtSe after CO adsorption 2 The conductivity of the single layer is obviously improved, and the Rh-PtSe is proved 2 Can be synthesized into a resistive sensor device, with Rh embedded in PtSe 2 Work function drop of 0.33eV for a single layer, i.e. Rh intercalation into PtSe 2 Remarkably improves the feasibility of electron escaping from the surface to the vacuum level, and leads Rh-PtSe 2 Can synthesize field effect transistor sensor to compensate Rh-PtSe 2 The detection efficiency of the base resistance type sensing device is low when the base resistance type sensing device adsorbs CO.
And 5, preparing and characterizing the rhodium-doped platinum selenide molecules with optimized structures.
Rhodium and platinum selenide are taken as target materials,wherein rhodium is kept stand for 24h under the vacuum environment of 0.01Pa and 20 ℃, platinum selenide is firstly heated to 400 ℃ at the speed of 10 ℃/min, then is cooled to room temperature at the speed of 50 ℃/min, and is kept stand for 48h under the vacuum environment of 0.001 Pa; preparing a rhodium-doped platinum selenide two-dimensional nano material by a direct current-radio frequency co-sputtering method, and performing pre-sputtering and then co-sputtering; the pre-sputtering pressure is 1.5Pa, the sputtering power is 50W, and the sputtering time is 30 min; the co-sputtering pressure is 1.0Pa, the sputtering power is 150W, the sputtering time is 120min, the target-base distance is 120mm, and the sputtering temperature is 150 ℃; Rh-PtSe is characterized by adopting a scanning electron microscope, an X-ray photoelectron spectrometer, an X-ray diffractometer and a transmission electron microscope 2 The surface micro-morphology, the chemical components and the bonding structure thereof.
And 6, carrying out desorption analysis on the rhodium-doped platinum selenide molecules with the optimized structure for adsorbing the carbon monoxide molecules, and optimizing a desorption method of the rhodium-doped platinum selenide molecules.
Rh-PtSe measurement by thermal evaporation and ultraviolet irradiation 2 The desorption capacity after CO capture, by a CO re-adsorption and desorption cycle method, Rh-PtSe is explored 2 Gas-sensitive sensing lifetime of (1), Rh-PtSe 2 In the desorption process after capturing CO, it can be seen that the recovery rate of response in desorption by thermal evaporation is always lower than that in desorption by uv irradiation, thus showing that: compared with a thermal evaporation method, the ultraviolet irradiation technology can obviously improve Rh-PtSe 2 Desorption effect and gas sensitive lifetime of (a).
It should be emphasized that the embodiments described herein are illustrative rather than restrictive, and thus the present invention is not limited to the embodiments described in the detailed description, but also includes other embodiments that can be derived from the technical solutions of the present invention by those skilled in the art.
Claims (8)
1. A method for analyzing the adsorption of carbon monoxide on rhodium-doped platinum selenide is characterized by comprising the following steps: the method comprises the following steps:
step 1, selecting a calculation method of a rhodium-doped platinum selenide molecular structure, and selecting calculation parameters;
step 2, optimizing the molecular structure of the rhodium-doped platinum selenide according to the selected calculation method and parameters;
step 3, performing adsorption simulation by using carbon monoxide molecules close to the rhodium-doped platinum selenide molecules with optimized structures;
step 4, obtaining the adsorption capacity of the rhodium-doped platinum selenide molecules with optimized structures according to adsorption simulation;
step 5, preparing and characterizing the rhodium-doped platinum selenide molecules with optimized structures;
and 6, carrying out desorption analysis on the rhodium-doped platinum selenide molecules with the optimized structures of the adsorbed carbon monoxide molecules, and optimizing a desorption method of the rhodium-doped platinum selenide molecules.
2. The method for the absorption analysis of carbon monoxide on rhodium-doped platinum selenide according to claim 1, wherein the method comprises the following steps: the calculation method for selecting the rhodium-doped platinum selenide molecular structure in the step 1 comprises the following steps:
step 1.1, performing first-principle calculation on a GUI (graphical user interface) of an MS (Mobile station) platform by using a DMol3 package;
step 1.2, taking the electronic exchange and related terms into consideration by adopting a Perew-Burke-Emzerhof function in generalized gradient approximation;
step 1.3, selecting a DFT-D2 method to analyze van der Waals force and long-range interaction;
and 1.4, selecting a double numerical value plus polarization as a base group of an atomic orbit, and solving the relativistic effect of the rhodium dopant by a DFT half-core pseudopotential method.
3. The method for the absorption analysis of carbon monoxide on rhodium-doped platinum selenide according to claim 1, wherein the method comprises the following steps: the calculation parameters selected in the step 1 include: selecting 10 multiplied by 1 for k point grid sampling; self-consistent cyclic energy extraction 10 -6 Ha; global orbit cutoff radius selection
(ii) a The tailing was selected to be 0.005.
4. The method for the absorption analysis of carbon monoxide on rhodium-doped platinum selenide according to claim 1, wherein the method comprises the following steps: the specific implementation method of the step 2 comprises the following steps: the 3 x 3 super cell of the rhodium-doped platinum selenide monolayer was chosen to have a vacuum region of 20 a, and the energy consumption of the rhodium intercalation process was calculated using the formation energy of rhodium in place of seleniumE form ：
WhereinE Rh-PtSe2 For the total energy embedded in the rhodium monolayer,E PtSe2 is the total energy of the platinum selenide monolayer,
is the chemical potential of the isolated rhodium atom,
is the chemical potential of the separated selenium atom.
5. The method of claim 4, wherein the adsorption analysis of carbon monoxide on rhodium-doped platinum selenide comprises the following steps: the initial atomic distance of the carbon monoxide molecules used in the step 3 is determined by optimizing the maximum adsorption energy of the rhodium-doped platinum selenide through the structure, and the maximum adsorption energyE ad The calculating method comprises the following steps:
E ad = E Rh-PtSe2/gas -E Rh-PtSe2 -E gas
whereinE Rh-PtSe2/gas Optimizing the total energy of a rhodium-doped platinum selenide solid/gas system for the structure;E Rh-PtSe2 the total energy of the rhodium-doped platinum selenide monolayer is optimized for an isolated structure,E gas is the total energy of the carbon monoxide gas molecule.
6. The method for the absorption analysis of carbon monoxide on rhodium-doped platinum selenide according to claim 1, wherein the method comprises the following steps: the specific implementation method of the step 4 comprises the following steps:
4.1, analyzing the doping behavior of rhodium on the platinum selenide single layer through charge distribution;
step 4.2, according to the calculated energy consumptionE form Analyzing the substitution reaction effect of rhodium on the surface of platinum selenide;
step 4.3, according to Mulliken population analysis, the atomic charge of the rhodium dopant and the molecular charge Q of the gas substance after adsorption in the intercalation process T (ii) a If Q T A positive value indicates that the rhodium-doped platinum selenide has an electron donating property, Q T A negative value indicates that the rhodium-doped platinum selenide monolayer has the electron loss characteristic;
4.4, optimizing the conductivity of the rhodium-doped platinum selenide and the platinum selenide through an energy band structure and an electronic state density comparison structure;
and 4.5, drawing a function diagram according to the steps 4.1 to 4.4 to obtain the rhodium-doped platinum selenide molecular adsorption capacity after structure optimization.
7. The method for the absorption analysis of carbon monoxide on rhodium-doped platinum selenide according to claim 1, wherein the method comprises the following steps: the specific implementation method of the step 5 is as follows: taking rhodium and platinum selenide as targets, wherein the rhodium stands for 24 hours in a vacuum environment at 0.01Pa and 20 ℃, the platinum selenide firstly rises to 400 ℃ at the speed of 10 ℃/min, then falls to room temperature at the speed of 50 ℃/min, and stands for 48 hours in the vacuum environment at 0.001 Pa; preparing a rhodium-doped platinum selenide two-dimensional nano material by a direct current-radio frequency co-sputtering method, and performing pre-sputtering and then co-sputtering; the pre-sputtering pressure is 1.5Pa, the sputtering power is 50W, and the sputtering time is 30 min; the co-sputtering pressure is 1.0Pa, the sputtering power is 150W, the sputtering time is 120min, the target-base distance is 120mm, and the sputtering temperature is 150 ℃; Rh-PtSe is characterized by adopting a scanning electron microscope, an X-ray photoelectron spectrometer, an X-ray diffractometer and a transmission electron microscope 2 The surface micro-morphology, the chemical components and the bonding structure thereof.
8. The method for the absorption analysis of carbon monoxide on rhodium-doped platinum selenide according to claim 1, wherein the method comprises the following steps: the specific implementation method of the step 6 comprises the following steps: the desorption capacity of rhodium-doped platinum selenide after carbon monoxide is captured is compared by adopting a thermal evaporation and ultraviolet irradiation method, and the rhodium-doped platinum selenide with good effect is selected as a desorption method.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN202210807617.9A CN114878760A (en) | 2022-07-11 | 2022-07-11 | Method for adsorption analysis of carbon monoxide on rhodium-doped platinum selenide |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN202210807617.9A CN114878760A (en) | 2022-07-11 | 2022-07-11 | Method for adsorption analysis of carbon monoxide on rhodium-doped platinum selenide |
Publications (1)
| Publication Number | Publication Date |
|---|---|
| CN114878760A true CN114878760A (en) | 2022-08-09 |
Family
ID=82683215
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN202210807617.9A Pending CN114878760A (en) | 2022-07-11 | 2022-07-11 | Method for adsorption analysis of carbon monoxide on rhodium-doped platinum selenide |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN114878760A (en) |
Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| WO2017011873A1 (en) * | 2015-07-20 | 2017-01-26 | Newsouth Innovations Pty Limited | Methods and materials for capturing and storing gas |
| JP2018126678A (en) * | 2017-02-07 | 2018-08-16 | 株式会社豊田中央研究所 | Selective adsorbent material |
-
2022
- 2022-07-11 CN CN202210807617.9A patent/CN114878760A/en active Pending
Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| WO2017011873A1 (en) * | 2015-07-20 | 2017-01-26 | Newsouth Innovations Pty Limited | Methods and materials for capturing and storing gas |
| JP2018126678A (en) * | 2017-02-07 | 2018-08-16 | 株式会社豊田中央研究所 | Selective adsorbent material |
Non-Patent Citations (11)
| Title |
|---|
| HAIMING WANG ET AL: ""First-principles screening in Cu-embedded PtSe2 monolayer as a potential gas sensor upon CO and HCHO in dry-type transformers"", 《COMPUTATIONAL AND THEORETICAL CHEMISTRY》 * |
| PENG LI ET AL: ""SOF2 sensing by Rh-doped PtS2 monolayer for early diagnosis of partial discharge in the SF6 insulation device"", 《MOLECULAR PHYSICS》 * |
| 刘建仪等: "基于第一性原理计算H_2S、CO_2、CH_4在Fe-MoS_2上的吸附性能", 《原子与分子物理学报》 * |
| 刘远全: "Fe、Co、Ni掺杂磷烯的第一性原理研究", 《四川大学学报(自然科学版)》 * |
| 张丽娟等: "硼掺杂单壁碳纳米管吸附甲醛的电子结构和光学性能研究", 《物理学报》 * |
| 张国英等: "Al掺杂BP烯对甲醛分子吸附的密度泛函理论", 《沈阳师范大学学报(自然科学版)》 * |
| 张晓星等: "基于第一性原理的金掺杂石墨烯对SF_6分解组分的气敏分析", 《中国电机工程学报》 * |
| 段颖妮等: "Al掺杂对顺铂药物分子在石墨烯上吸附性能的影响", 《北华大学学报(自然科学版)》 * |
| 王婧璇等: "掺杂硫化钼对油中特征气体C_2H_2的吸附性能", 《高电压技术》 * |
| 王邸博等: "基于密度泛函理论的SF_6分解组分在ZnO(0001)吸附及传感性能研究", 《电工技术学报》 * |
| 许玉斌等: "基于第一性原理的SnO_2(101)表面对SF_6分解气体气敏性能研究", 《高压电器》 * |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Sun et al. | TiO2–Doped GeSe Monolayer: A highly selective gas sensor for SF6 decomposed species detection based on DFT method | |
| Chen et al. | Gas sensing properties and mechanism of nano-SnO2-based sensor for hydrogen and carbon monoxide | |
| Cao et al. | Modeling the temperature distribution and performance of a PEM fuel cell with thermal contact resistance | |
| Jiang et al. | First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil | |
| Adamyan et al. | Study of sensitivity and response kinetics changes for SnO2 thin-film hydrogen sensors | |
| Pi et al. | Sensing properties of Ni-doped boron nitride nanotube to SF6 decomposed components: A DFT study | |
| Wang et al. | Pd-doped SnP3 monolayer: A new 2D buddy for sensing typical dissolved gases in transformer oil | |
| Gui et al. | Gas-sensing properties of Cu2S–MoSe2 nanosheets to NO2 and NH3 gases | |
| CN114878760A (en) | Method for adsorption analysis of carbon monoxide on rhodium-doped platinum selenide | |
| Cui et al. | Interaction of CO and CH4 adsorption with noble metal (Rh, Pd, and Pt)-decorated N3-CNTs: A first-principles study | |
| Sun et al. | Metal Oxide Nanoparticles (XO, X= Cu, Zn, Ni) Doped GeSe Monolayer: Theoretical Exploration of a Novel H 2 S Gas Sensor for Health and Industrial Monitoring | |
| Li et al. | Enhanced Pd/a‐WO3/VO2 Hydrogen Gas Sensor Based on VO2 Phase Transition Layer | |
| Chen et al. | Adsorption and gas-sensing properties of Pdn-GaNNTs to C2H2 and H2 gases | |
| D'Olimpio et al. | Solution-processed In 2 Se 3 nanosheets for ultrasensitive and highly selective NO 2 gas sensors | |
| Guo et al. | Active‐ion‐gated room temperature acetone gas sensing of ZnO nanowires array | |
| Qiao et al. | TiO 2 and Ag 2 O Decorated GeTe monolayer as A Highly Sensitive Material for SF 6 Decomposition Species Detection | |
| Mu et al. | Single Pd atom embedded Janus HfSeTe as promising sensor for dissolved gas detection in transformer oil: A density functional theory study | |
| Wu et al. | First-principles screening upon Pd-doped HfSe2 monolayer as an outstanding gas sensor for DGA in transformers | |
| Wan et al. | Conductometric sensor for ppb-level lithium-ion battery electrolyte leakage based on Co/Pd-doped SnO2 | |
| Xu et al. | Computational evaluation of sensing properties of a novel 2D diboron dinitride for detecting toxic gas molecules | |
| Li et al. | Adsorption of a MoSe2-Based Sensor for Fluorocarbon Gas Decomposition Products in Gas-Insulated Switchgear: A First Principles Analysis | |
| Jeong et al. | Highly stable and reversible hydrogen sensors using Pd-coated SnO2 nanorods and an electrode–substrate interface as a parallel conduction channel | |
| Li et al. | A first-principles study into Pt-embedded NiS2 monolayer as an outstanding gas sensor upon CO and HCHO dry-type reactors | |
| Yang et al. | Adsorption properties of noble-metal (Ag, Rh, or Au)-doped CeO2 (1 1 0) to CO: A DFT+ U study | |
| Zhang et al. | Noble metal (Pd, Pt) doped ZnO: A promising complementary array for DGA in transformer oil based on DFT method |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| PB01 | Publication | ||
| PB01 | Publication | ||
| SE01 | Entry into force of request for substantive examination | ||
| SE01 | Entry into force of request for substantive examination | ||
| RJ01 | Rejection of invention patent application after publication | ||
| RJ01 | Rejection of invention patent application after publication |
Application publication date: 20220809 |