Method, apparatus, and medium for simulating supported metal catalysts

Abstract

The application provides a simulation method and device for a supported metal catalyst, and a medium, the method comprising: obtaining target reaction system information; setting a supported metal component based on the target reaction system information, determining a target supported metal surface model, and calculating a thermodynamic stable surface model of each crystal plane of the target supported metal surface model; determining a target carrier surface model based on the target reaction system information, and calculating a thermodynamic stable surface model of the target carrier surface model; constructing a supported metal catalyst particle model based on the thermodynamic stable surface model of each crystal plane of the target supported metal surface model and the thermodynamic stable surface model of the target carrier surface model; calculating intrinsic reaction kinetics information of the supported metal catalyst particle model, and calculating catalytic performance information of the supported metal catalyst according to the intrinsic reaction kinetics information. The method improves the design accuracy and speed of the catalytic material.

Description

TECHNICAL FIELD

[0001] The present application relates to the technical field of catalytic materials, in particular to a simulation method and device for supported metal catalysts and a medium. BACKGROUND

[0002] In the chemical and petroleum processing industries, the production of almost all chemical products requires the action of catalysts. Among them, supported metal catalysts account for a considerable proportion of the catalyst market, such as petroleum reforming supported catalysts, ethylene epoxidation supported catalysts, cracking gasoline hydrogenation supported catalysts, etc. The carrier has many advantages in industrial catalysts, such as improving activity, improving life, increasing stability, etc. Research has found that the activity, life, stability, etc. of supported metal catalysts depend on the interaction between the carrier and the supported metal components, and the interaction between the carrier and the supported metal components affects the morphology of the supported metal components, and further affects the catalytic activity of the supported metal components. In addition, some in-situ characterization experiments have found that the morphology and reaction behavior of supported catalysts will change dynamically in the actual reaction environment. Therefore, in the actual reaction environment, the morphology and reaction behavior of supported metal catalysts are complex and variable.

[0003] At present, with the rapid development of theoretical calculation methods, the use of artificial intelligence and machine learning technology to design supported metal catalysts through theoretical prediction has become a new research and development trend. However, the existing catalyst simulation design method rarely considers the interaction between the carrier and the supported metal components, and the theoretical calculation results will deviate from the morphology and reaction behavior of the supported metal catalysts in the actual reaction environment. SUMMARY

[0004] In view of the deficiencies of the prior art, the present application provides a simulation method, device and medium for supported metal catalysts, which considers the interaction between the carrier and the supported metal components, simulates the morphology and reaction behavior of the supported metal catalyst in the actual reaction environment, and predicts the catalytic performance of the supported metal catalyst, so as to improve the design accuracy and design speed of the catalyst.

[0005] In order to achieve the above-mentioned purpose, one aspect of the present application provides a simulation method for a supported metal catalyst, comprising:

[0006] Obtaining target reaction system information of a supported metal catalyst;

[0007] Based on the target reaction system information, setting a supported metal component, determining a target supported metal surface model, and calculating a thermodynamic stable surface model of each crystal plane of the target supported metal surface model;

[0008] determine a target carrier surface model based on the target reaction system information, and calculate a thermodynamic stable surface model of the target carrier surface model;

[0009] construct a supported metal catalyst particle model based on the thermodynamic stable surface model of each crystal plane of the target supported metal surface model and the thermodynamic stable surface model of the target carrier surface model;

[0010] calculate intrinsic reaction kinetics information of the supported metal catalyst particle model, and calculate catalytic performance information of the supported metal catalyst under the target reaction system according to the intrinsic reaction kinetics information.

[0011] Optionally, the target reaction system information includes actual reaction environment information and chemical reaction path network information.

[0012] The actual reaction environment information includes reaction atmosphere composition, reaction temperature range, and reaction pressure range.

[0013] Optionally, the target reaction system information includes actual reaction environment information and chemical reaction path network information.

[0014] The supported metal component includes the type of metal element, the proportion of metal element, and the arrangement and distribution mode of metal element.

[0015] Obtain the bulk structure of each metal element from a crystal database, cut out the surface model of each common crystal plane of the metal element, adjust the surface model of each common crystal plane based on the proportion of the metal element and the arrangement and distribution mode of the metal element, and obtain the initial surface model of each crystal plane of the supported metal.

[0016] Adjust the initial surface model of each crystal plane of the supported metal based on the obtained actual reaction environment information to obtain the target supported metal surface model containing the reaction atmosphere.

[0017] Optionally, the target reaction system information includes actual reaction environment information and chemical reaction path network information.

[0018] Use a first-principle calculation method to simulate and calculate the thermodynamic stable surface model of each crystal plane of the target supported metal surface model under specific temperature, specific reaction atmosphere, and specific reaction pressure.

[0019] Obtain the phase diagram information of the target supported metal surface model, and the thermodynamic stable supported metal surface model information and the supported metal surface energy information of each crystal plane under the actual reaction environment.

[0020] Optionally, the target reaction system information includes actual reaction environment information and chemical reaction path network information.

[0021] obtaining a bulk structure of the carrier from a crystal database, and cutting an initial carrier surface model;

[0022] adjusting the initial carrier surface model based on the obtained actual reaction environment information to obtain the target carrier surface model containing a reaction atmosphere.

[0023] Optionally, the method for calculating the thermodynamic stable surface model of the target carrier surface model comprises:

[0024] simulating and calculating the thermodynamic stable surface model of the target carrier surface model under a specific temperature, a specific reaction atmosphere and a specific reaction pressure by using a first principle calculation method;

[0025] obtaining phase diagram information of the carrier surface model and information of a thermodynamically stable carrier surface model and carrier surface energy information under an actual reaction environment according to the thermodynamic stable surface model.

[0026] Optionally, the method for constructing the supported metal catalyst particle model under the actual reaction environment by using the Wulff Kaichew theory comprises:

[0027] constructing the supported metal particle model under the actual reaction environment according to the Wulff Construction theory by using the obtained information of the thermodynamically stable supported metal surface under the actual reaction environment;

[0028] calculating interaction energy between the supported metal particle model and the carrier;

[0029] judging interaction position information between the supported metal particle model and the carrier by using the interaction energy information and the information of the surface energy of each crystal face of the supported metal, and calculating epitaxial wetting information between the supported metal particle model and the carrier;

[0030] constructing the supported metal catalyst particle model under the actual reaction environment according to the epitaxial wetting information, and obtaining whole particle size information, whole particle exposed area information and area proportion information of each crystal face of the whole particle.

[0031] Optionally, the method for calculating intrinsic reaction kinetics information of the supported metal catalyst particle model comprises:

[0032] simulating and calculating reaction processes on each crystal face of the target supported metal surface model by using a first principle calculation method based on the chemical reaction path network information;

[0033] obtaining an optimal reaction path in the reaction processes on each crystal face of the target supported metal surface model to obtain intrinsic reaction kinetics information of each crystal face of the target supported metal surface model under the optimal reaction path.

[0034] The intrinsic reaction kinetics information of the supported metal catalyst particle model is calculated based on the obtained whole particle size information, whole particle exposed area information, area proportion of each crystal face of the whole particle, and the intrinsic reaction kinetics information of each crystal face of the target supported metal surface model.

[0035] Optionally, the reaction process on each crystal face of the target supported metal surface model is simulated and calculated based on the chemical reaction path network information by using a first-principle calculation method, and the simulation calculation comprises the following steps.

[0036] The adsorption energy of each adsorbed species involved in the chemical reaction path network information on each crystal face of the target supported metal surface model is simulated and calculated.

[0037] The reaction path between each adsorption steady state is searched, and the corresponding elementary reaction step is obtained.

[0038] The transition state structure, energy information and activation energy barrier information of the related elementary reaction step are obtained.

[0039] The optimal reaction path in the reaction process on each crystal face of the target supported metal surface model is obtained, and the intrinsic reaction kinetics information of each crystal face of the target supported metal surface model under the optimal reaction path is obtained.

[0040] The adsorption energy of each adsorbed species involved in the chemical reaction path network information on each crystal face of the target supported metal surface model is simulated and calculated.

[0041] Based on the obtained adsorption energy of each adsorbed species on each crystal face of the target supported metal surface model, the transition state structure, energy information and activation energy barrier information of the related elementary reaction step, the surface coverage of each adsorbed species on each crystal face of the target supported metal surface model and the surface reaction rate of each elementary reaction step are calculated.

[0042] The optimal reaction path is obtained by comparing the surface reaction rates of each elementary reaction step, and the intrinsic reaction kinetics information of each crystal face of the target supported metal surface model is obtained.

[0043] Optionally, the catalytic performance information of the supported metal catalyst comprises a reaction rate, a conversion rate, a selectivity, an apparent activation energy and a reaction order.

[0044] Another aspect of the present application also provides a simulation device of a supported metal catalyst, which adopts the above method and at least comprises:

[0045] A target reaction system module is used to obtain target reaction system information of the supported metal catalyst.

[0046] a supported metal catalyst particle model construction module configured to: set a supported metal component based on the target reaction system information, determine a target supported metal surface model, and calculate a thermodynamic stable surface model of each crystal plane of the target supported metal surface model;

[0047] determine a target carrier surface model based on the target reaction system information, and calculate a thermodynamic stable surface model of the target carrier surface model;

[0048] construct a supported metal catalyst particle model based on the thermodynamic stable surface model of each crystal plane of the target supported metal surface model and the thermodynamic stable surface model of the target carrier surface model;

[0049] a catalytic performance calculation module configured to: calculate intrinsic reaction kinetics information of the supported metal catalyst particle model, and calculate catalytic performance information of the supported metal catalyst under the target reaction system according to the intrinsic reaction kinetics information.

[0050] In another aspect, the present application also provides a storage medium for storing a computer program for executing the simulation method of the supported metal catalyst.

[0051] As can be seen from the above solutions, the simulation method of the supported metal catalyst has the following advantages:

[0052] The simulation method of the supported metal catalyst provided by the present application comprises the following steps: obtaining target reaction system information of a supported metal catalyst; setting a supported metal component based on the target reaction system information, determining a target supported metal surface model, and calculating a thermodynamic stable surface model of each crystal plane of the target supported metal surface model; determining a target carrier surface model based on the target reaction system information, and calculating a thermodynamic stable surface model of the target carrier surface model; then, constructing a supported metal catalyst particle model based on the thermodynamic stable surface model of each crystal plane of the target supported metal surface model and the thermodynamic stable surface model of the target carrier surface model; calculating intrinsic reaction kinetics information of the supported metal catalyst particle model, and calculating catalytic performance information of the supported metal catalyst under the target reaction system according to the intrinsic reaction kinetics information. The method takes into account the interaction between the carrier and the supported metal component, can simulate and calculate the morphology and reaction behavior of the supported metal catalyst material in a near-actual reaction environment, predict the catalytic performance of the supported metal catalyst material, and improve the design accuracy and design speed of the catalyst material. BRIEF DESCRIPTION OF DRAWINGS

[0053] Figure 1 A simulation method flowchart of a supported metal catalyst provided by an embodiment of the present application is shown in the figure;

[0054] Figure 2A schematic diagram of the interaction between the carrier and the supported metal component provided for the embodiments of the present application;

[0055] Figure 3 A block diagram of the simulation device for the supported metal catalyst of the present application;

[0056] Figure 4 A structural schematic diagram of the electronic device;

[0057] Wherein:

[0058] 101-crystal database;

[0059] 102-initial surface model of each crystal plane of the supported metal;

[0060] 103-target supported metal surface model;

[0061] 104-thermodynamically stable surface model of each crystal plane of the target supported metal surface model;

[0062] 105-initial carrier surface model;

[0063] 106-target carrier surface model;

[0064] 107-thermodynamically stable surface model of the target carrier surface model;

[0065] 108-supported metal catalyst particle model;

[0066] 300-simulation device for the supported metal catalyst;

[0067] 301-target reaction system module;

[0068] 302-supported metal catalyst particle model construction module;

[0069] 303-catalytic performance calculation module;

[0070] 400-electronic device;

[0071] 401-processor;

[0072] 402-memory; DETAILED DESCRIPTION

[0073] In order to make the above features and effects of the present application more explicit and easy to understand, the following embodiments are specifically provided, and the detailed description is as follows in conjunction with the accompanying drawings.

[0074] Material virtual simulation can predict active sites of reaction based on quantum mechanics in catalyst development, investigate catalytic reaction mechanism, effectively combine advantages of physical experiment and virtual experiment, realize data collaboration of virtual reality by means of artificial intelligence and machine learning technology. In product development, introducing material virtual simulation based on computer simulation technology can predict material performance before experiment, screen formula, optimize process flow design, thereby shortening R&D cycle, reducing project elimination rate, improving R&D efficiency, reducing development risk, effectively reducing trial and error cost, and enhancing enterprise competitiveness.

[0075] As described previously, the existing catalyst design method rarely considers the interaction between the carrier and the supported metal component, and the theoretical calculation result will deviate from the form and reaction behavior of the supported metal catalyst in the actual reaction environment. In view of this, the simulation method of the supported metal catalyst provided in the embodiment of the present application can consider the interaction between the carrier and the supported metal component, and by means of artificial intelligence and machine learning technology, the form and reaction behavior of the supported metal catalyst material in the actual reaction environment can be simulated and calculated, the catalytic performance of the supported metal catalyst material can be predicted, and the design accuracy and design speed of the catalyst material can be improved.

[0076] Specifically, referring to Figure 1 , a simulation method of a supported metal catalyst provided by the embodiment of the present application is shown, Figure 1 a schematic diagram of the simulation method of the supported metal catalyst provided by the embodiment of the present application is shown, Figure 2 a schematic diagram of the interaction between the carrier and the supported metal component is shown;

[0077] A simulation method of a supported metal catalyst comprises the following steps:

[0078] S1, obtaining target reaction system information of the supported metal catalyst;

[0079] For the target reaction system information, it mainly includes actual reaction environment information in the actual reaction process, especially information related to reaction atmosphere composition, reaction temperature range, and reaction pressure range; and possible chemical reaction path network information, carrier information commonly used in industrial applications, and supported metal component information commonly used in industrial applications.

[0080] S2, based on the target reaction system information, setting a supported metal component, determining a target supported metal surface model, and calculating a thermodynamic stable surface model of each crystal face of the target supported metal surface model.

[0081] In the specific implementation, this step specifically comprises:

[0082] Based on the target reaction system information, the supported metal component is set, including the type of metal elements, the proportion of metal elements, and the arrangement and distribution mode of metal elements;

[0083] The bulk structure of each metal element is obtained from the crystal database 101, imported into the Material Project software, and the surface model of each common crystal plane of the metal element is cut by the Cleave Surface command. The surface model of each common crystal plane is adjusted based on the proportion of the metal element and the arrangement distribution mode of the metal element, and the initial surface model 102 of each crystal plane of the supported metal is obtained.

[0084] The initial surface model 102 of each crystal plane of the supported metal is adjusted based on the obtained actual reaction environment information, and the target supported metal surface model 103 containing the reaction atmosphere is obtained.

[0085] Then, the thermodynamic stable surface model of each crystal plane of the target supported metal surface model under a specific temperature, a specific reaction atmosphere, and a specific reaction pressure is simulated and calculated by using the first-principle calculation method.

[0086] According to the thermodynamic stable surface model 104 of each crystal plane of the target supported metal surface model, the phase diagram information of the target supported metal surface model, the thermodynamically stable supported metal surface model information under the actual reaction environment, and the supported metal surface energy information of each crystal plane are obtained.

[0087] S3, based on the target reaction system information, determine the target carrier surface model, and calculate the thermodynamic stable surface model of the target carrier surface model.

[0088] For this step, in specific implementation, specifically includes:

[0089] The bulk structure of the carrier is obtained from the crystal database 101, imported into the Material Project software, and the initial carrier surface model 105 is cut by the Cleave Surface command.

[0090] Based on the obtained actual reaction environment information, the initial carrier surface model 105 is adjusted to obtain the target carrier surface model 106 containing the reaction atmosphere.

[0091] Then, the thermodynamic stable surface model of the target carrier surface model 106 under a specific temperature, a specific reaction atmosphere, and a specific reaction pressure is simulated and calculated by using the first-principle calculation method.

[0092] According to the thermodynamic stable surface model 107 of the target carrier surface model, the phase diagram information of the carrier surface model, the thermodynamically stable carrier surface model information under the actual reaction environment, and the carrier surface energy information are obtained.

[0093] S4. Based on the thermodynamically stable surface model 104 of each crystal plane of the target supported metal surface model and the thermodynamically stable surface model 107 of the target support surface model, construct the supported metal catalyst particle model 108.

[0094] In the specific implementation, based on the above-mentioned information on the surface energy of each crystal plane of the thermodynamically stable supported metal and the surface energy of the support under the actual reaction environment, a particle model of the supported metal catalyst under the actual reaction environment is constructed using Wulff-Kaichew theory. Specifically:

[0095] First, using the surface energy information of each crystal plane of the thermodynamically stable loaded metal under the actual reaction environment, a model of the loaded metal particles under the actual reaction environment is constructed based on Wulff Construction theory. Specifically, given the surface energy information of each crystal plane of the thermodynamically stable loaded metal under the actual reaction environment, an origin is selected as the center point of the loaded metal particle model. From this point, a line of length is drawn along the direction perpendicular to the (hkl) crystal plane. The vector, where γ hkl Let represent the surface energy of the (hkl) crystal plane, and c represent a constant greater than zero. The (hkl) crystal plane is constructed at the endpoint of the vector. By repeating this operation on each crystal plane of the loaded metal, the structure of the internal space composed of all crystal planes can be obtained as the equilibrium configuration of the loaded metal particle model.

[0096] Then, the interaction energy between the loaded metal particle model and the support is calculated, that is, the total energy E including the support and the loaded metal is simulated and calculated separately using first-principles calculation methods. support+metal Carrier energy information E support and load metal energy information E metal The interaction energy information E between the loaded metal and the support was calculated. adh =E support+metal -E support -E metal This interaction energy information refers to the energy required to separate the two components of an interfacial system without plasticity or diffusion modification.

[0097] Furthermore, the interaction energy information and the surface energy information of each crystal plane of the loaded metal are used to determine the interaction position information between the loaded metal particle model and the support, and the epitaxial wetting information between the loaded metal particle model and the support is calculated. Where, Δh s Δh represents the cutoff height at the particle-carrier interface. i γ is the distance from the center of the particle model to crystal plane i. i Let be the surface energy on crystal plane i.

[0098] Finally, according to the epitaxial infiltration information, a Wulff-Kaichew is constructed by using WinXmorph software to generate a model of the supported metal catalyst particles in the actual reaction environment, so as to obtain the size information of the whole particle, the exposed area information of the whole particle, and the area ratio information of each crystal face of the whole particle.

[0099] S5, calculate the intrinsic reaction kinetics information of the supported metal catalyst particle model, and calculate the catalytic performance information of the supported metal catalyst in the target reaction system according to the intrinsic reaction kinetics information.

[0100] For this step, in a specific implementation, it specifically includes:

[0101] Based on the chemical reaction path network information, the reaction process on each crystal face of the target supported metal surface model is simulated and calculated by using a first-principle calculation method. Specifically, the adsorption energy of each adsorbed species involved in the chemical reaction path network information on each crystal face of the target supported metal surface model is simulated and calculated; the reaction path between each adsorption steady state is searched to obtain the corresponding elementary reaction step; the transition state structure, energy information and activation energy barrier information of the related elementary reaction step are obtained.

[0102] The optimal reaction path in the reaction process on each crystal face of the target supported metal surface model is obtained, and the intrinsic reaction kinetics information of each crystal face of the target supported metal surface model under the optimal reaction path is obtained. Specifically, based on the obtained adsorption energy of each adsorbed species on each crystal face of the target supported metal surface model and the transition state structure, energy information, and activation energy barrier information of the related elementary reaction step, the surface coverage of each adsorbed species on each crystal face of the target supported metal surface model and the surface reaction rate of each elementary reaction step are calculated; the optimal reaction path is obtained by comparing the surface reaction rates of each elementary reaction step, and the intrinsic reaction kinetics information of each crystal face of the target supported metal surface model is obtained.

[0103] Then, the intrinsic reaction kinetics information of the supported metal catalyst particle model is calculated by combining the obtained size information of the whole particle, the exposed area information of the whole particle, the area ratio of each crystal face of the whole particle, and the intrinsic reaction kinetics information of each crystal face of the target supported metal surface model.

[0104] According to the intrinsic reaction kinetics information, the catalytic performance information of the supported metal catalyst under the target reaction system is calculated, that is, based on the obtained intrinsic reaction kinetics information of the supported metal catalyst particle model, the reaction rate of each elementary step on the supported metal catalyst particle model can be obtained, and further the reaction rate, conversion rate, selectivity, apparent activation energy and reaction order of the target reaction system and other catalytic performance information can be calculated.

[0105] The design method is further described below by a specific example, and it can be understood that the example does not constitute any limitation on the present application.

[0106] In this example, the design method of the silver-based catalyst doped with an auxiliary component supported on an alumina carrier for the epoxidation of ethylene to prepare ethylene oxide is taken as an example, and the design method of the supported silver-based catalyst doped with an auxiliary component is as follows:

[0107] 1) Obtain the information of the target reaction system, specifically:

[0108] For the reaction system of the epoxidation of ethylene to prepare ethylene oxide on the supported silver-based catalyst, the reaction atmosphere in industry mainly consists of 25-30% ethylene, 6-9% oxygen, 1-6% carbon dioxide, inert balance gas and trace amount of chlorine-containing components, the reaction temperature ranges from 470 to 530 K, and the reaction pressure ranges from 1 to 1.2 bar. The carrier α-Al2O3 is a commonly used silver-based catalyst carrier, the commonly used supported metal components mainly include metallic silver, and the supported auxiliary component includes Cu, Cs, Re, Au, Co and the like. The reaction pathway information of the epoxidation of ethylene is that ethylene and oxygen generate a reaction intermediate, the reaction intermediate is isomerized into the main product ethylene oxide and acetaldehyde, the main product ethylene oxide can be further isomerized into acetaldehyde, and the acetaldehyde can be deeply oxidized into the byproduct carbon dioxide and water. The possible reaction network pathway information is as follows:

[0109] 1 / 2O2(g)+*→O * R1

[0110] C2H4(g)+*+O * →C2H4 * +O * R2

[0111] C2H4 * +O * →OMC ** R3

[0112] OMC ** →EO * +* R4

[0113] OMC ** →AA * +* R5

[0114] EO * → EO(g) + * R6

[0115] EO * → AA * R7

[0116] AA * → AA(g) + * R8

[0117] 2) Based on the target reaction system information, set the load metal component, determine the target load metal surface model, and calculate the thermodynamic stable surface model of each crystal plane of the target load metal surface model. Specifically:

[0118] Based on the obtained reaction system information of the ethylene epoxidation reaction on the supported silver catalyst, the components of the additive-doped silver-based material are set, including the types of metal elements, the proportions of metal elements, and the arrangement and distribution modes of metal elements. Specifically, first, the bulk structure of metallic silver is obtained from the crystal database and imported into the Material Project software. The surface models of Ag(111), Ag(110), and Ag(100) of metallic silver are cut out using the Cleave Surface command. Based on the proportions and arrangement and distribution modes of the additive-doped Cu, Cs, Re, Au, and other metal elements, the surface models are adjusted. Further, based on the actual reaction environment information obtained in step 1), the surface models of the additive-doped Ag(111), Ag(110), and Ag(100) containing oxygen adsorption or ethylene adsorption are adjusted, i.e., the target load metal surface model. Using the first-principle calculation method, the thermodynamic stable surface model of each crystal plane of the silver-based surface model under specific temperature, specific reaction atmosphere, and specific reaction pressure is simulated and calculated. The phase diagram information of each surface model of the additive-doped load metal is obtained, and the information of the thermodynamically stable additive-doped load metal silver surface model and the surface energy under the actual reaction environment are obtained.

[0119] 3) Based on the target reaction system information, determine the target carrier surface model, and calculate the thermodynamic stable surface model of the target carrier surface model. Specifically:

[0120] Firstly, the bulk structure of the carrier a-Al2O3 is obtained from the crystal database and imported into the Material Project software. The (0001) surface model of a-Al2O3 is cut off by using the Cleave Surface command. Further, the surface model of the carrier a-Al2O3(0001) containing oxygen adsorption or ethylene adsorption is adjusted based on the actual reaction environment information obtained in step 1), that is, the target carrier surface model. The thermodynamic stable surface model of the carrier a-Al2O3(0001) surface model under specific temperature, specific reaction atmosphere and specific reaction pressure is simulated and calculated by using the first principle calculation method. The phase diagram information of the target carrier surface model is obtained, and the information of the thermodynamically stable carrier a-Al2O3(0001) surface model and the surface energy under the actual reaction environment are obtained.

[0121] 4) Based on the thermodynamic stable surface model of each crystal plane of the target supported metal surface model and the thermodynamic stable surface model of the target carrier surface model, a supported metal catalyst particle model is constructed. Specifically:

[0122] Based on the surface energy information of the thermodynamically stable carrier a-Al2O3(0001) and the silver-loaded metal doped with an additive under the actual reaction environment, the silver-based catalyst on the alumina carrier doped with an additive is constructed by using the Wulff Kaichew theory. The Wulff Kaichew construction theory mainly includes the following steps:

[0123] Firstly, the particle model of the silver doped with an additive is constructed according to the Wulff Construction theory. The surface energy information of each crystal plane of the silver doped with an additive under the actual reaction environment is obtained in step 2), and the particle model of the silver doped with an additive under the actual reaction environment is constructed according to the Wulff Construction theory. Specifically, when the surface energy values of each crystal plane are known, a center point is selected as the center point of the silver particle model. A vector with a length of is drawn from the point in the direction perpendicular to the (hkl) crystal plane, and the (hkl) crystal plane is constructed at the end point of the vector. Repeat this operation for each crystal plane of the supported metal, and the structure of the internal space composed of all crystal planes can obtain the equilibrium configuration of the silver particle model.

[0124] Further, the interaction energy between the silver particle model doped with an additive and the thermodynamically stable carrier a-Al2O3 under the actual reaction environment is calculated. The total energy (E α-Al2O3+Ag ) of the carrier a-Al2O3(0001) and the silver (111) crystal plane doped with an additive under the actual reaction environment is calculated by using the first principle software package VASP, respectively. α-Al2O3) and the additive-doped silver (111) surface energy (E Ag ), the additive-doped silver and the carrier α-Al2O3 interaction energy information (E adh = E α-Al2O3+Ag -E α-Al2O3 -E Ag ) is the energy required to separate the two components of the interface system without plastic or diffusion modification. Further, the additive-doped silver particle model and the carrier α-Al2O3 (0001) action position information is determined by using the interaction energy information and the surface energy information of the additive-doped silver (111) surface obtained in step 2), and the additive-doped silver particle model and the carrier α-Al2O3 (0001) epitaxial wetting information is calculated

[0125] Finally, the complete particle model of the silver-based catalyst on the additive-doped alumina carrier in the actual reaction environment constructed by Wulff-Kaichew, i.e. the supported metal catalyst particle model, is generated by using WinXmorph software, and the whole particle size information, the whole particle exposed area information and the area ratio information of each crystal plane of the whole particle are obtained.

[0126] 5) Calculate the intrinsic reaction kinetics information of the supported metal catalyst particle model, and calculate the catalytic performance information of the supported metal catalyst under the target reaction system according to the intrinsic reaction kinetics information. Specifically:

[0127] Based on the chemical reaction path network information in step 1), the first-principles software package VASP is used to simulate and calculate the reaction process on the Ag(111), Ag(110), and Ag(100) surface model of the additive-doped supported metal silver. Specifically, the adsorption energy of the adsorbed species (C2H4, O2, OMC, EO, and AA) involved in the chemical reaction path network information on the Ag(111), Ag(110), and Ag(100) surface model of the additive-doped supported metal silver needs to be simulated and calculated. The CI-NEB is used to search for the optimal reaction path between each adsorption steady state, obtain the energy of each elementary step saddle point state, and obtain the transition state structure, energy information, and activation energy barrier information of the elementary reaction steps R1 to R6.

[0128] Microscopic kinetic analysis of the additive-doped silver-loaded Ag(111), Ag(110), Ag(100) surface model on the intrinsic reaction kinetics information. That is: based on the adsorption energy of each adsorbed species on the additive-doped silver-loaded Ag(111), Ag(110), Ag(100) surface model and the transition state structure, energy, etc. Information and activation energy barrier information of R1-R6 primitive reaction steps, the surface coverage of each adsorbed species is calculated through the Arrhenius equation, activation energy barrier and Langmuir adsorption theory, and the surface reaction rate of each primitive reaction step on the additive-doped silver-loaded Ag(111), Ag(110), Ag(100) surface model is further calculated. The optimal reaction path is obtained by comparing the surface reaction rates of each primitive reaction step, and the intrinsic reaction kinetics information on the additive-doped silver-loaded Ag(111), Ag(110), Ag(100) surface model is obtained.

[0129] Then, combined with the whole particle size information, the whole particle exposed area information and the area ratio information of each crystal plane of the additive-doped silver-loaded alumina support silver-based catalyst complete particle model in the actual reaction environment in step 4), and the intrinsic reaction kinetics information obtained in this step on the additive-doped silver-loaded Ag(111), Ag(110), Ag(100) surface model, the intrinsic reaction kinetics on the additive-doped silver-loaded alumina silver-based catalyst particle model is derived and constructed.

[0130] The reaction rate on the silver-loaded Ag(111), Ag(110), Ag(100) surface model is converted into the reaction rate of each crystal plane per unit area, and the reaction rate per unit area of each crystal plane, the whole particle size information, the whole particle exposed area information and the area ratio of each crystal plane of the whole particle are coupled to construct the reaction rate of the intrinsic reaction kinetics on the additive-doped silver-loaded alumina silver-based catalyst particle model:

[0131]

[0132] Where, R X is the reaction rate of species X on the loaded particle, S is the whole particle exposed area information, q k The area ratio of k crystal plane on the whole particle, The reaction rate of k crystal plane per unit area.

[0133] Based on the obtained intrinsic reaction kinetics information on the additive-doped loaded particle model, the reaction rate of each primitive step on the loaded particle model can be obtained, and further the reaction rate of each key species (ethylene, oxygen, carbon dioxide, ethylene oxide, etc.), the conversion rate of ethylene, the selectivity of ethylene oxide, the apparent activation energy, the reaction order of ethylene and oxygen, and other catalytic performance information can be calculated.

[0134] In summary, the simulation method for supported metal catalysts provided by this invention involves: acquiring target reaction system information of the supported metal catalyst; setting the supporting metal components based on the target reaction system information, determining the target supported metal surface model, and calculating the thermodynamically stable surface model of each crystal facet of the target supported metal surface model; determining the target support surface model based on the target reaction system information, and calculating the thermodynamically stable surface model of the target support surface model; then, constructing a supported metal catalyst particle model based on the thermodynamically stable surface models of each crystal facet of the target supported metal surface model and the target support surface model; calculating the intrinsic reaction kinetics information of the supported metal catalyst particle model, and calculating the catalytic performance information of the supported metal catalyst under the target reaction system based on the intrinsic reaction kinetics information. This method considers the interaction between the support and the supported metal components, and can simulate and calculate the morphology and reaction behavior of supported metal catalysts in near-real reaction environments, predict the catalytic performance of supported metal catalysts, and improve the design accuracy and speed of catalysts.

[0135] The above embodiments of the present invention can be applied to terminal devices for designing supported metal catalysts. These terminal devices may include personal terminals and host computer terminals, etc., and the embodiments of the present invention do not limit this. The terminal can support operating systems such as Windows, Android, iOS, and Windows Phone.

[0136] Reference Figure 3 , Figure 3 A simulation device 300 for a supported metal catalyst is shown, which can be applied to personal terminals and host computer terminal equipment. It can realize simulation through, for example, Figure 2 The simulation method for the supported metal catalyst shown in this application, and the apparatus provided in this embodiment, can realize all the processes of the above method, including at least a target reaction system module 301, a supported metal catalyst particle model construction module 302, and a catalytic performance calculation module 303, specifically:

[0137] Target reaction system module 301: Used to acquire information about the target reaction system of the supported metal catalyst;

[0138] Supported metal catalyst particle model construction module 302: used to set the supported metal composition based on the target reaction system information, determine the target supported metal surface model, and calculate the thermodynamically stable surface model of each crystal plane of the target supported metal surface model;

[0139] Based on the target reaction system information, a target carrier surface model is determined, and a thermodynamically stable surface model of the target carrier surface model is calculated.

[0140] constructing a supported metal catalyst particle model based on the thermodynamically stable surface model of each crystal face of the target supported metal surface model and the thermodynamically stable surface model of the target support surface model;

[0141] a catalytic performance calculation module 303, configured to calculate intrinsic reaction kinetics information of the supported metal catalyst particle model, and calculate catalytic performance information of the supported metal catalyst under the target reaction system according to the intrinsic reaction kinetics information.

[0142] Therefore, the simulation device 300 of the supported metal catalyst according to the embodiments of the present application considers the interaction between the support and the supported metal component, can simulate and calculate the morphology and reaction behavior of the supported metal catalyst material in a reaction environment close to the actual reaction environment, predict the catalytic performance of the supported metal catalyst material, and improve the design accuracy and design speed of the catalyst material.

[0143] It should be understood that each description of the method is also applicable to the device 300 according to the embodiments of the present application, and will not be described in detail to avoid repetition.

[0144] In addition, it should be understood that in the simulation device 300 of the supported metal catalyst according to the embodiments of the present application, only the division of the above functional modules is exemplified, and in actual application, the above functions can be completed by different functional modules according to needs, that is, the device can be divided into different functional modules from the above exemplified modules to complete all or part of the functions described above.

[0145] Figure 4 is a structural schematic diagram of an electronic device provided by the embodiments of the present application.

[0146] As Figure 4 As shown in the above method, the embodiments of the present application also provide an electronic device 400, which includes a processor 401, a memory 402, a program or instruction stored on the memory 402 and executable on the processor 401. When the processor 401 executes the program or instruction, the steps of the above method are implemented, and the same technical effects can be achieved.

[0147] Therefore, the electronic device 400 according to the embodiments of the present application considers the interaction between the support and the supported metal component, can simulate and calculate the morphology and reaction behavior of the supported metal catalyst material in a reaction environment close to the actual reaction environment, predict the catalytic performance of the supported metal catalyst material, and improve the design accuracy and design speed of the catalyst material.

[0148] For other technical effects of the electronic device 400 according to the embodiments of the present application, to avoid repetition, they will not be described in detail here.

[0149] It should be noted that the electronic device in the embodiments of the present application can include a mobile electronic device and a non-mobile electronic device.

[0150] The embodiments of the present application further provide a readable storage medium, which has a program or instructions stored thereon, and the program or instructions are executed by a processor to implement the steps of the above method and achieve the same technical effects.

[0151] Therefore, according to the readable storage medium of the embodiments of the present application, the interaction between the carrier and the supported metal component is considered, the morphology and reaction behavior of the supported metal catalytic material in the actual reaction environment are simulated and calculated, the catalytic performance of the supported metal catalytic material is predicted, and the design accuracy and design speed of the catalytic material are improved.

[0152] For other technical effects of the readable storage medium according to the embodiments of the present application, to avoid repetition, they will not be described here.

[0153] The processor is the processor in the electronic device in the above embodiments. The readable storage medium includes a computer readable storage medium, such as a computer readable memory (Read-Only Memory, ROM), a random access memory (Random Access Memory, RAM), a magnetic disk or an optical disk, etc.

[0154] It should be noted that in this document, the term "comprising" or "including" or any other variant thereof is intended to cover non-exclusive inclusion, so that a process, method, article or apparatus including a series of elements not only includes those elements, but also includes other elements not explicitly listed or inherent to such a process, method, article or apparatus. Without more limitations, the element defined by the statement "comprising a" does not exclude the presence of additional identical elements in the process, method, article or apparatus including the element. In addition, it should be pointed out that the scope of the methods and apparatus in the embodiments of the present application is not limited to the order of performing the functions shown or discussed, but can also include performing the functions in a substantially simultaneous manner or in a reverse order, for example, the described method can be performed in an order different from that described, and various steps can also be applied, omitted or combined. In addition, the features described with reference to certain examples can be combined in other examples.

[0155] Through the above description of the embodiments, those skilled in the art can clearly understand that the above-mentioned example methods can be realized by means of software and a necessary general hardware platform, and of course, can also be realized by hardware, but in many cases, the former is a better embodiment. Based on such understanding, the technical solutions of the present application can be embodied in the form of a computer software product in essence or in the form of a part that contributes to the prior art, which is stored in a storage medium (such as a ROM / RAM, a magnetic disk, or an optical disk) and includes a plurality of instructions for causing a terminal (which can be a mobile phone, a computer, a server, or a network device, etc.) to execute the methods described in the various embodiments of the present application.

[0156] The embodiments of the present application are described above in combination with the drawings, but the present application is not limited to the above-mentioned specific embodiments, and the above-mentioned specific embodiments are only illustrative and not restrictive. Those skilled in the art can make many forms under the inspiration of the present application without departing from the scope of the present application and the scope protected by the claims.

Claims

1. A simulation method for supported metal catalysts, characterized in that, include: Acquire target reaction system information for supported metal catalysts, wherein: the target reaction system information includes actual reaction environment information and chemical reaction pathway network information, and the actual reaction environment information includes reaction atmosphere composition, reaction temperature range and reaction pressure range; Based on the target reaction system information, the loading metal composition is set, and the target loading metal surface model is determined, including: The loaded metal component is defined as including the types of metal elements, the proportions of metal elements, and the arrangement and distribution of metal elements; The bulk structure of each metal element is obtained from the crystal database, and the surface model of each common crystal facet of the metal element is cut out. The surface model of each common crystal facet is adjusted based on the metal element ratio and the metal element arrangement and distribution to obtain the initial surface model of each crystal facet of the loaded metal. Based on the acquired actual reaction environment information, the initial surface model of each crystal plane of the loaded metal is adjusted to obtain the target loaded metal surface model containing the reaction atmosphere. Calculate the thermodynamically stable surface model of each crystal plane of the target load metal surface model; Determining the target carrier surface model based on the target reaction system information includes: Obtain the bulk structure of the support from the crystal database and cut out the initial support surface model; The initial carrier surface model is adjusted based on the acquired actual reaction environment information to obtain the target carrier surface model containing the reaction atmosphere. Calculate the thermodynamically stable surface model of the target carrier surface model; Based on the thermodynamically stable surface models of each crystal plane of the target supported metal surface model and the thermodynamically stable surface model of the target support surface model, a supported metal catalyst particle model is constructed. The intrinsic reaction kinetics of the supported metal catalyst particle model are calculated, and the catalytic performance of the supported metal catalyst in the target reaction system is calculated based on the intrinsic reaction kinetics.

2. The method according to claim 1, characterized in that, The calculation of the thermodynamically stable surface model of each crystal plane of the target loaded metal surface model includes: The thermodynamically stable surface model of each crystal plane of the target loaded metal surface model under specific temperature, specific reaction atmosphere and specific reaction pressure was simulated using first-principles calculation methods. The phase diagram information of the target loaded metal surface model, as well as the thermodynamically stable loaded metal surface model information and the surface energy information of each crystal facet of the loaded metal under the actual reaction environment, are obtained.

3. The method according to claim 2, characterized in that, The calculation of the thermodynamically stable surface model of the target carrier surface model includes: The thermodynamically stable surface model of the target carrier surface model under specific temperature, specific reaction atmosphere, and specific reaction pressure was simulated using first-principles calculation methods. Based on the thermodynamically stable surface model, obtain the phase diagram information of the carrier surface model, as well as the thermodynamically stable carrier surface model information and carrier surface energy information under the actual reaction environment.

4. The method according to claim 3, characterized in that, The supported metal catalyst particle model under actual reaction conditions was constructed using Wulff-Kaichew theory, including: Using the surface energy information of each crystal plane of the thermodynamically stable loaded metal obtained under the actual reaction environment, a model of the loaded metal particles under the actual reaction environment is constructed based on Wulff Construction theory. Calculate the interaction energy between the loaded metal particle model and the carrier; The interaction energy information and the surface energy information of each crystal plane of the loaded metal are used to determine the interaction position information between the loaded metal particle model and the support, and the epitaxial wetting information between the loaded metal particle model and the support is calculated. Based on the epitaxial wetting information, a model of the supported metal catalyst particle under actual reaction conditions is constructed to obtain the particle size information, the particle exposed area information, and the area ratio information of each crystal facet of the particle.

5. The method according to claim 4, characterized in that, Calculating the intrinsic reaction kinetics information of the supported metal catalyst particle model includes: Based on the chemical reaction pathway network information, the reaction process on each crystal facet of the target loaded metal surface model is simulated and calculated using first-principles calculation methods. The optimal reaction path in the reaction process on each crystal face of the target loaded metal surface model is obtained, and the intrinsic reaction kinetic information of each crystal face of the target loaded metal surface model under the optimal reaction path is obtained. By combining the obtained whole particle size information, whole particle exposed area information, and area ratio of each crystal facet of the whole particle, as well as the intrinsic reaction kinetic information of each crystal facet of the target supported metal surface model, the intrinsic reaction kinetic information of the supported metal catalyst particle model is calculated.

6. The method according to claim 5, characterized in that, The simulation of the reaction process on each crystal facet of the target loaded metal surface model based on the chemical reaction pathway network information and using first-principles calculation methods includes: The adsorption energy of each adsorbate species involved in the chemical reaction pathway network information is simulated and calculated on each crystal face of the target loaded metal surface model. Search for the reaction pathways between each adsorption steady state to obtain the corresponding elementary reaction steps; Obtain the transition state structure, energy information, and activation barrier information of the relevant elementary reaction steps; as well as The step of obtaining the optimal reaction path in the reaction process on each crystal facet of the target loaded metal surface model, and obtaining the intrinsic reaction kinetic information of each crystal facet of the target loaded metal surface model under the optimal reaction path, includes: Based on the adsorption energy of each adsorbed species on each crystal face of the target loaded metal surface model, the transition state structure and energy information of the relevant elementary reaction steps, and the activation energy barrier information, the surface coverage of each adsorbed species on each crystal face of the target loaded metal surface model and the surface reaction rate of each elementary reaction step are calculated. The optimal reaction path is obtained by comparing the surface reaction rates of each elementary reaction step, and the intrinsic reaction kinetics information of each crystal plane of the target loaded metal surface model is obtained.

7. The method according to claim 6, characterized in that, The catalytic performance information of the supported metal catalyst includes reaction rate, conversion, selectivity, apparent activation energy, and reaction order.

8. A simulation device for a supported metal catalyst, characterized in that, The method described by any one of claims 1-7 comprises at least: Target reaction system module: used to acquire target reaction system information of supported metal catalyst, wherein: the target reaction system information includes actual reaction environment information and chemical reaction path network information, the actual reaction environment information includes reaction atmosphere composition, reaction temperature range and reaction pressure range; A supported metal catalyst particle model construction module is used to set the supported metal composition based on the target reaction system information and determine the target supported metal surface model. This includes: setting the supported metal composition to include the types of metal elements, the proportions of metal elements, and the arrangement and distribution of metal elements; obtaining the bulk structure of each metal element from a crystal database, cutting out the surface model of each common crystal facet of that metal element, adjusting the surface model of each common crystal facet based on the proportions and arrangement and distribution of metal elements to obtain the initial surface model of each crystal facet of the supported metal; and adjusting the initial surface model of each crystal facet of the supported metal based on the obtained actual reaction environment information to obtain the target supported metal surface model including the reaction atmosphere. In addition, calculate the thermodynamically stable surface model of each crystal plane of the target load metal surface model; Determining the target carrier surface model based on the target reaction system information includes: adjusting the initial surface model of each crystal plane of the loaded metal based on the acquired actual reaction environment information to obtain the target loaded metal surface model containing the reaction atmosphere; And, calculate the thermodynamically stable surface model of the target carrier surface model; Based on the thermodynamically stable surface models of each crystal plane of the target supported metal surface model and the thermodynamically stable surface model of the target support surface model, a supported metal catalyst particle model is constructed. Catalytic performance calculation module: used to calculate the intrinsic reaction kinetics information of the supported metal catalyst particle model, and to calculate the catalytic performance information of the supported metal catalyst under the target reaction system based on the intrinsic reaction kinetics information.

9. A storage medium, characterized in that, A computer program for storing a simulation method for performing any one of the supported metal catalysts according to claims 1 to 7.

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