CN112084685A - Establishment method and application of catalyst layer micro model - Google Patents
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- 239000003054 catalyst Substances 0.000 title claims abstract description 85
- 238000000034 method Methods 0.000 title claims abstract description 30
- 238000004458 analytical method Methods 0.000 claims abstract description 16
- 239000012528 membrane Substances 0.000 claims abstract description 10
- BASFCYQUMIYNBI-UHFFFAOYSA-N platinum Chemical compound [Pt] BASFCYQUMIYNBI-UHFFFAOYSA-N 0.000 claims description 61
- 239000002245 particle Substances 0.000 claims description 46
- 229910052697 platinum Inorganic materials 0.000 claims description 18
- 229920000557 Nafion® Polymers 0.000 claims description 16
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- H01M4/00—Electrodes
- H01M4/86—Inert electrodes with catalytic activity, e.g. for fuel cells
- H01M4/90—Selection of catalytic material
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Abstract
The invention relates to a method for establishing a catalyst layer micro model and application thereof, wherein the establishing method comprises the following steps: s1, performing model assumption and geometric setting on the catalyst layer to obtain a catalyst layer model; s2, establishing a representative volume unit model of the catalyst layer based on the obtained catalyst layer model; and S3, carrying out finite element analysis on the representative volume unit. Compared with the prior art, the method is based on the actual microstructure and the mechanical property of the catalyst layer, establishes the three-dimensional finite element model of the catalyst layer, further researches the influence of different microstructures and actual working conditions on the mechanical property of the catalyst layer, analyzes the law of the performance improvement of the catalyst layer, provides model reference for optimizing the microstructure and the mechanical property of the proton exchange membrane fuel cell, and is beneficial to the improvement of the cell performance; the invention can also be used for simulation research of the relationship between the microstructure and the physical property of the catalyst layer under different working conditions.
Description
Technical Field
The invention relates to the field of fuel cells, in particular to a method for establishing a catalyst layer micro model and application thereof.
Background
The catalyst layer is one of the core components of the proton exchange membrane fuel cell, is the place where the electrode reaction of the fuel cell occurs, and generally consists of a Pt/C catalyst, a polymer electrolyte (Nafion), water and the like. The catalyst particles are reaction active sites, the polymer electrolyte used as a carrier transfers protons, pores of the catalyst layer form a transfer channel for linking reaction gas and product water, a three-phase region formed at the contact part of the catalyst, the electrolyte and the reaction gas is a main reaction site, and the microstructure and the performance of the catalyst layer determine the performance and the cycle life of the fuel cell.
The Pt/C catalyst and the polymer electrolyte are subjected to mechanical degradation in the using process, and the mechanical degradation of the catalyst layer is mainly shown by the phenomena of thickness reduction, crack or pinhole defects and the like, layering or dislocation between the catalyst layer and the gas diffusion layer and the like, which are main reasons for degradation and failure of the catalyst layer.
The proton exchange membrane fuel cell material is difficult to analyze by an experimental method, the computer simulation calculation can save resources and bring convenience to research, and more importantly, the multivariate and open performance of the computer technology endow the computer material with different visual fields and directions for research. Currently, researchers have established some common models of catalyst layers based on experiments to assist in analysis, such as: interface model, micro and single hole model, simple macro homogeneous model, embedded macro homogeneous model, agglomerate model, etc. However, there has been little research on simulation experiments of structures and properties based on these models using computer simulation calculations. CN106407621A discloses a method for establishing a two-dimensional finite element model of a solid oxide fuel cell, which researches 5 solid oxide fuel cell units with different geometric interfaces of anode electrolyte.
Therefore, in order to realize the mechanical degradation mechanism research of the catalyst layer in the proton exchange membrane fuel cell, a computer establishment method of a three-dimensional microscopic geometric structure model of the catalyst layer of the proton exchange membrane fuel cell needs to be researched and developed urgently.
Disclosure of Invention
The invention aims to overcome the defects of the prior art and provide a method for establishing a catalyst layer micro model and application thereof.
The purpose of the invention can be realized by the following technical scheme:
the method for establishing the catalyst layer micro model comprises the following steps:
s1, performing model assumption and geometric setting on the catalyst layer to obtain a catalyst layer model;
s2, establishing a representative volume unit model of the catalyst layer based on the obtained catalyst layer model;
and S3, carrying out finite element analysis on the representative volume unit.
Further, in the catalyst layer model in S1, the catalyst layer includes agglomerates and primary voids between the agglomerates.
Furthermore, the aggregate comprises carbon-supported platinum Pt/C particles, secondary gaps arranged among the carbon-supported platinum Pt/C particles, electrolyte arranged among the secondary gaps, and a Nafion film coated on the carbon-supported platinum Pt/C particles;
the carbon-supported platinum Pt/C particle is composed of a C particle and a Pt particle, wherein the C particle and the Pt particle are both spherical, and the Pt particle is uniformly supported on the C particle.
Further, the representative volume element is small enough in the macrostructure to be considered as a particle, the representative volume element being much larger in the microscale than the characteristic dimensions of the composite material, the microstructure comprised by the representative volume element exhibiting the microscopic properties of the composite material.
Further, the process of establishing the representative volume element model of the catalyst layer in S2 includes the following steps:
setting a matrix phase, an inclusion phase and an interface phase in 3D modeling software;
setting the inclusion phase into a spherical structure, setting the matrix phase into a cubic structure, and setting the interface phase into a shell structure wrapped on the matrix phase;
the global geometry option is set to allow the inclusions to touch each other to achieve a larger volume fraction and periodic boundary conditions are used to arrive at model I.
Further, the matrix phase is the entire catalyst layer;
the inclusion phase is carbon-supported platinum Pt/C particles;
the interface phase is an interface between inclusions, and the interface phase is a Nafion membrane.
Further, the step S2 includes optimizing the model I, including the following steps:
and (3) eliminating a sphere with the diameter of the size of the inclusion phase at the central coordinate of each inclusion phase to obtain a hole, so as to further establish a microscopic aggregate model.
Sequentially generating C particles, Pt particles and an outer Nafion film at the excavated holes, and then subtracting parts which are not in the representative volume unit model by using a Boolean algorithm to complete the establishment of a single aggregate;
and finally, sequentially generating each aggregate to complete the establishment of the representative volume unit model.
Further, the finite element analysis process in S3 includes the following steps:
s301, setting material properties, namely respectively endowing Pt, C, Nafion films and air materials in the representative volume unit model with the material properties;
s302, establishing a network, dividing grids, and setting solution domains and boundary conditions;
and S303, operating the model through the computer.
Further, in the S302 process, the mesh division mode is free division, and the mesh size control uses intelligent mesh division;
dividing all meshes to obtain a finite element model after giving unit characteristics to all geometric bodies and setting mesh division setting;
in the finite element model, C is used as a target surface, Pt is used as a contact surface, contact between Pt and C is established, and each aggregate generates 6 contacts;
in the process of S303, acting force with a preset magnitude is applied in any direction, a time endpoint and a time increment are set, and the destructive effect of the acting force on the whole catalyst layer is calculated through finite element analysis of the representative volume unit.
The method for establishing the catalyst layer micro model is applied to the model test of the mechanical property of the catalyst layer, the established catalyst layer micro model applies acting force with preset magnitude in any direction, and finite element analysis is carried out through a representative volume unit to calculate the destructive effect of the acting force on the whole catalyst layer, so that the mechanical property of the catalyst layer is obtained.
Compared with the prior art, the method is based on the actual microstructure and the mechanical property of the catalyst layer, establishes the three-dimensional finite element model of the catalyst layer, further researches the influence of different microstructures and actual working conditions on the mechanical property of the catalyst layer, analyzes the law of the performance improvement of the catalyst layer, provides model reference for optimizing the microstructure and the mechanical property of the proton exchange membrane fuel cell, and is beneficial to the improvement of the cell performance.
The invention can be used for simulation research of the relationship between the microstructure and the physical property of the catalyst layer under different working conditions, such as the influence rule of the size, distribution and content of each particle on the parameters of the elastic modulus, the yield strength, the internal stress distribution, the damp-heat cycle damage characteristic, the electrical conductivity, the thermal conductivity and the like of the catalyst layer, and is beneficial to the optimization and the promotion of the performance of the fuel cell.
Drawings
FIG. 1 is a flow chart of the method of the present invention;
FIG. 2 is a schematic diagram of a catalyst layer agglomerate model;
FIG. 3 is a representative volume unit model of the volume fraction of different agglomerate phases in the present invention;
FIG. 4 is a schematic view of a geometric model of an agglomerate particle of the present invention;
FIG. 5 is a cloud of internal stress and a cloud of maximum stress interface stress of a three-dimensional finite element model with a phase volume fraction of aggregate of 0.30 according to the present invention;
FIG. 6 is a cloud of internal stress and a cloud of maximum stress interface stress of a three-dimensional finite element model with a phase volume fraction of aggregate of 0.35 according to the present invention;
FIG. 7 is a cloud of internal stresses and a cloud of maximum stress interface stresses of a three-dimensional finite element model with a phase volume fraction of aggregate of 0.38 according to the present invention.
Detailed Description
The invention is described in detail below with reference to the figures and specific embodiments.
Examples
Fig. 1 shows the structural design and application of a catalyst layer microscopic model in a proton exchange membrane fuel cell, which includes the following steps:
s1, model assumption and geometric setting;
s2, establishing a representative volume unit model of the catalyst layer;
s3, carrying out finite element analysis on the representative volume unit model;
in the structural design and application of the catalyst layer micro model, a modeled target area is a repeating unit of the catalyst layer, the catalyst layer model is based on an agglomerate model, the catalyst layer is composed of a plurality of agglomerates and primary gaps among the agglomerates, the agglomerates are composed of catalyst carbon supported platinum (Pt/C), electrolyte and secondary gaps, and a schematic diagram of the agglomerate model is shown in FIG. 2.
In step S1, the model assumptions and geometries are set as follows:
a. the catalyst layer is macroscopically uniform and microscopically periodic;
b. the selected representative volume unit is small enough to be regarded as a particle in the overall macroscopic structure; can contain enough microstructures on the microscopic scale to show the microscopic characteristics of the composite material. Therefore, the macroscopic properties of the whole catalyst layer can be obtained by performing simulation analysis on the representative volume unit;
c. the carbon particles and the platinum particles in the aggregate are spherical, the Pt particles are small balls and are adsorbed on the carbon particles with larger radius, and the Nafion film is coated on the outer layer of the Pt/C particles, the thickness of the Nafion film is 10% of the overall diameter of the aggregate, so that the model of the aggregate is met, and the geometric model is conveniently established.
In step S2, creating a representative volume cell model (RVE) of the catalyst layer using three-dimensional modeling software includes the steps of:
s201, establishment of RVE simplified model: the matrix phase, inclusion phase and interface phase are set in the 3D modeling software. Wherein the matrix phase represents the entire catalyst layer, and the size of the matrix is set to be a cube with a side length of 403.55 nm; the inclusion phase represents a Pt/C catalyst, the interface phase is an interface between inclusions, represents a Nafion layer wrapped on the surface of the agglomerates, and the layer is a continuous material.
The inclusion phase was first reduced to a large sphere, which was externally coated with a Nafion film having a thickness of 10% relative to the overall diameter of the agglomerate. Specific geometric parameter settings for inclusion phases are shown in table 1. For the interphase, only the relative thickness thereof is set to 0.1 and has a constant aspect ratio.
TABLE 1 microstructure parameter set of inclusion phases
Global geometry options are set prior to RVE generation, allowing the agglomerates to contact each other to achieve a larger volume fraction, and periodic boundary conditions are used, with specific relevant settings as shown in table 2. A simplified model I of RVE was obtained, and then the volume fraction values were taken to be 0.3, 0.35, and the other parameters were kept the same as in table 1, resulting in simplified models of the RVE of PEMFC catalyst layers of different agglomerate volume fractions, as shown in figure 3. In the figure, the red part represents the catalyst, the blue part represents the Nafion film, the red plus blue part is an aggregate, and the rest transparent part is a gap, namely the part of the catalyst layer matrix which is not occupied by the aggregate.
Table 2 global geometry option settings for RVE
S202, optimizing an RVE simplified model: optimizing the model on the basis of model I, and specifically operating as follows: the elimination of a sphere having a diameter of the size of the inclusion phase at the center coordinates of each inclusion phase facilitates further modeling of the microscopic agglomerates. C particles, Pt particles and an outer layer of Nafion are sequentially generated at the excavated holes, and then a boolean algorithm is applied to subtract parts not in the RVE model, so as to complete the establishment of a single aggregate, as shown in fig. 4, in the figure, small spheres are Pt particles (6 in total), large spheres are carbon particles, and a shell layer at the outermost layer is Nafion. And finally, sequentially generating each aggregate to complete model building. The agglomerate size data is shown in table 3.
Table 3 aggregate size data
In step S3, the finite element analysis of the representative volume element model includes the steps of:
s301, material property setting: the four materials in the RVE model were each assigned material properties, detailed in table 4.
TABLE 4 material Properties of the RVE model
S302, establishing a network, dividing grids, solving domains and setting boundary conditions: and selecting the geometric body to be set and endowing the geometric body with unit attributes. The grid division mode is free division, and intelligent grid division is used for controlling the size of the grid; the cell shape is controlled to be a 3D tetrahedron. And dividing all meshes to obtain a finite element model after giving unit characteristics to all geometric bodies and setting mesh division setting. Contact between Pt and C was then established with C as the target surface and Pt as the contact surface, yielding 6 contacts per agglomerate.
In this embodiment, the established finite element model is subjected to static analysis, and then stretched in the Y-axis direction. Before solving, relevant setting is carried out: fixing the XZ surface (lower surface) firstly; then applying pressure to the upper surface of the XZ, wherein the pressure is 10 Mpa; finally, the time end point is set to 10, the time increment is 0.5, and the solution is executed. And after solving, displaying a solving result by using a post-processing module.
Three-dimensional internal stress cloud charts of three different aggregate phase volume fraction models are obtained as shown in fig. 5, 6 and 7, respectively, and in order to observe the internal stress strain condition and the structural change of the aggregate more precisely, the aggregate with the largest stress is selected as the center, an XY working surface is established as the cross section, and the stress change of the internal structure is displayed and is also displayed in fig. 5, 6 and 7.
Analysis of the stress cloud chart shows that the internal stress of the catalyst layer can be generated under the action of external load, the internal structure can generate larger internal stress near the aggregate, and the maximum stress appears around the aggregate, particularly in the direction perpendicular to the external force. Meanwhile, the agglomerate can move away from the original position to form a new hole; the inside of the aggregate is subjected to smaller stress of the carbon-supported platinum catalyst, and the position of the Pt particles is changed to a certain extent relative to the central position of the whole aggregate, so that the phenomenon of Pt particle aggregation can be caused, and a massive Pt cluster body is formed, so that the area of a three-phase active area in the aggregate, which can generate electrochemical reaction, is reduced. The cracking under the action of external force and the agglomeration of Pt particles can reduce the performance of the fuel cell, and the cycle life can not reach the commercial standard.
The internal stress cloud images of three different volume fraction models are contrasted, and as the volume fraction of the aggregate phase increases, the stress strain inside the catalyst layer can increase under the same external pressure. The maximum stress value corresponding to a volume fraction of 0.3 is 20.2956Mpa, whereas the maximum stress value corresponding to a volume fraction of 0.38 is 25.6655Mpa, both in the vicinity of the agglomerates and perpendicular to the pressure direction. From the RVE model finite element analysis results with a volume fraction of 0.38, it can be found that the smaller the agglomerate particle, the greater the stress generated in its vicinity, and the greater the respective destructive effect on the entire catalytic layer.
In conclusion, the model established by the method can reflect the deformation behavior of the inner microstructure of the PEMFC catalyst layer under the action of external force, provides model reference for researching the damage mechanism and performance improvement of the catalyst layer, provides model reference for the microstructure and mechanical performance of a material which is difficult to analyze by an experimental method, such as a proton exchange membrane fuel cell, saves experimental resources, facilitates research and reduces research cost.
The technical scheme can also be used for simulation research of the relationship between the microstructure and the physical property of the catalyst layer under different working conditions, such as the influence rule of the size, distribution and content of each particle on the parameters of the elastic modulus, yield strength, internal stress distribution, damp-heat cycle damage characteristic, electrical conductivity, thermal conductivity and the like of the catalyst layer, and is beneficial to the optimization and promotion of the performance of the fuel cell.
The embodiments described above are described to facilitate an understanding and use of the invention by those skilled in the art. It will be readily apparent to those skilled in the art that various modifications to these embodiments may be made, and the generic principles described herein may be applied to other embodiments without the use of the inventive faculty. Therefore, the present invention is not limited to the above embodiments, and those skilled in the art should make improvements and modifications within the scope of the present invention based on the disclosure of the present invention.
Claims (10)
1. A method for establishing a microscopic model of a catalyst layer is characterized by comprising the following steps:
s1, performing model assumption and geometric setting on the catalyst layer to obtain a catalyst layer model;
s2, establishing a representative volume unit model of the catalyst layer based on the obtained catalyst layer model;
and S3, carrying out finite element analysis on the representative volume unit.
2. The method as claimed in claim 1, wherein in the step S1, the catalyst layer includes agglomerates and primary voids between agglomerates.
3. The method of claim 2, wherein the agglomerates comprise carbon-supported platinum/C particles, secondary gaps between the carbon-supported platinum/C particles, an electrolyte disposed between the secondary gaps, and a Nafion film coated on the carbon-supported platinum/C particles;
the carbon-supported platinum Pt/C particle is composed of a C particle and a Pt particle, wherein the C particle and the Pt particle are both spherical, and the Pt particle is uniformly supported on the C particle.
4. The method of claim 1, wherein the representative volume element is considered to be a particle in the macrostructure, the representative volume element being substantially larger than the characteristic dimension of the composite material at the microscopic scale, and the microstructure contained in the representative volume element exhibiting the microscopic properties of the composite material.
5. The method of claim 3, wherein the step of modeling the representative volume element of the catalyst layer in S2 comprises the steps of:
setting a matrix phase, an inclusion phase and an interface phase in 3D modeling software;
setting the inclusion phase into a spherical structure, setting the matrix phase into a cubic structure, and setting the interface phase into a shell structure wrapped on the matrix phase;
the global geometry option is set to allow the inclusions to touch each other to achieve a larger volume fraction and periodic boundary conditions are used to arrive at model I.
6. The method of claim 3, wherein the matrix phase is the entire catalyst layer;
the inclusion phase is carbon-supported platinum Pt/C particles;
the interface phase is an interface between inclusions, and the interface phase is a Nafion membrane.
7. The method of claim 6, wherein the step of optimizing model I in S2 comprises the steps of:
reducing a sphere with the diameter of the size of the inclusion phase at the central coordinate of each inclusion phase to obtain a hole;
sequentially generating C particles, Pt particles and an outer Nafion film at the excavated holes, and then subtracting parts which are not in the representative volume unit model by using a Boolean algorithm to complete the establishment of a single aggregate;
and finally, sequentially generating each aggregate to complete the establishment of the representative volume unit model.
8. The method of claim 6, wherein the finite element analysis process of S3 comprises the steps of:
s301, setting material properties, namely respectively endowing Pt, C, Nafion films and air materials in the representative volume unit model with the material properties;
s302, establishing a network, dividing grids, and setting solution domains and boundary conditions;
and S303, operating the model through the computer.
9. The method for establishing the catalyst layer micro model according to claim 6, wherein in the step S302, the mesh division mode is free division, and intelligent mesh division is used for mesh size control;
dividing all meshes to obtain a finite element model after giving unit characteristics to all geometric bodies and setting mesh division setting;
in the finite element model, C is used as a target surface, Pt is used as a contact surface, contact between Pt and C is established, and each aggregate generates 6 contacts;
in the process of S303, acting force with a preset magnitude is applied in any direction, a time endpoint and a time increment are set, and the destructive effect of the acting force on the whole catalyst layer is calculated through finite element analysis of the representative volume unit.
10. A model test method for mechanical properties of a catalyst layer is characterized in that in the catalyst layer micro model established according to any one of claims 1 to 9, acting force with a preset magnitude is applied in any direction, and finite element analysis is carried out through a representative volume unit to calculate the destructive effect of the acting force on the whole catalyst layer, so as to obtain the mechanical properties of the catalyst layer.
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Cited By (6)
| Publication number | Priority date | Publication date | Assignee | Title |
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| CN112632786A (en) * | 2020-12-25 | 2021-04-09 | 清华大学 | Method and system for generating random structure of fuel cell catalyst layer and computer equipment |
| CN112786901A (en) * | 2021-03-02 | 2021-05-11 | 上海交通大学 | Preparation method of fuel cell membrane electrode with controllable surface buckling |
| CN113506895A (en) * | 2021-06-18 | 2021-10-15 | 西安交通大学 | Fuel cell catalyst layer performance analysis method based on relative humidity influence |
| CN113506880A (en) * | 2021-07-12 | 2021-10-15 | 清华大学 | Method, system, apparatus and medium for generating microstructure of fuel cell catalyst layer |
| CN114023400A (en) * | 2021-10-19 | 2022-02-08 | 上海索辰信息科技股份有限公司 | Method for rapidly predicting equivalent characteristics of composite material under different volume fractions |
| US11894566B2 (en) | 2020-05-12 | 2024-02-06 | Robert Bosch Gmbh | Catalyst materials for a fuel cell stack |
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| CN114023400A (en) * | 2021-10-19 | 2022-02-08 | 上海索辰信息科技股份有限公司 | Method for rapidly predicting equivalent characteristics of composite material under different volume fractions |
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