CN112632786A - Method and system for generating random structure of fuel cell catalyst layer and computer equipment - Google Patents
Method and system for generating random structure of fuel cell catalyst layer and computer equipment Download PDFInfo
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Abstract
The application relates to a method, a system and computer equipment for generating a random structure of a fuel cell catalyst layer, firstly, a calculation domain is generated based on the structure parameters of an actual catalyst layer; secondly, acquiring the pore distribution of the actual catalyst layer and the corresponding volume information thereof, and generating a corresponding pore structure in a calculation domain, wherein in the calculation domain, the other regions except the distribution region of the pore structure are entity distribution regions; and finally, acquiring the material volume parameter ratio of the actual catalyst layer, and generating an ionomer film and platinum carbon in the solid distribution area according to the material volume parameter ratio to form an ionomer distribution area and a platinum carbon distribution area. The method is based on the fact that the pore structure distribution in the catalyst layer is used as an initial modeling basis, compared with a traditional aggregate model, the model can accurately simulate the pore distribution in the catalyst layer of the fuel cell, can provide a catalyst layer structure model closer to the production reality, and provides a better basis for structure optimization design.
Description
Technical Field
The present application relates to the field of fuel cell design technologies, and in particular, to a method, a system, and a computer device for generating a random structure of a fuel cell catalyst layer.
Background
The fuel cell catalyst layer is a core component of the fuel cell as a reaction site. And is also a major source of energy loss in fuel cells. The optimization of the structure of the catalyst layer can improve the performance of the catalyst layer to a certain extent and reduce the energy loss in the fuel cell. The optimization of the fuel cell catalyst layer structure based on the experimental method has the problems of long period, high diversity, high sample manufacturing cost and the like. Therefore, the model can be used as an initial research method to provide some direction for structural optimization.
The existing fuel cell catalyst layer model is mainly an agglomerate model, and in the agglomerate model, the inside of the catalyst layer is considered to be formed by stacking basic structural units, namely agglomerates. Most agglomerate models have the following assumptions: namely, the agglomerate is uniformly coated with a layer of ionomer film outside the agglomerate and is bonded by ionomer inside the agglomerate, namely, the agglomerate is a mixture of platinum carbon and ionomer inside the agglomerate. In recent years, spherical agglomerates have been used as basic units. Some studies have also included water considerations, i.e., adding a further water film outside the agglomerate.
The agglomerate model adds to the consideration of microstructure. By introducing the radius r of the agglomeratesaggVolume fraction L of ionomer in the agglomeratei,aggThickness of ionomer film outside of aggregate deltaiThese three parameters were used to explore the effects of differences in the basic structure and material composition within the catalyst layer. The agglomerate model takes the microstructure into consideration, and therefore, the agglomerate model can be applied to the design research of the structure.
But the assumptions in the agglomerate model present certain problems. Firstly, the basic unit-aggregate inside the actual catalyst layer is mainly in the shape of a branch chain or an ellipsoid, and the spherical assumption of the aggregate structure in the model is greatly different from the actual structure. Further, the problem with the hypothesis that the interior of the agglomerate is formed by the bonding of the ionomers, and the hypothesis that the internal structure is a uniform distribution of platinum carbon and the ionomer is that the agglomerate is held together by the interaction between the carbon particles, rather than the bonding of the ionomers. Meanwhile, the internal structure is simplified into the uniform distribution of platinum carbon and ionomer, and the difference introduced by different carbon carrier types is difficult to reflect.
Disclosure of Invention
In view of the above, the present application provides a method, a system and a computer device for generating a random structure of a fuel cell catalyst layer.
The application provides a method for generating a random structure of a fuel cell catalyst layer, which comprises the following steps:
generating a calculation domain based on the structural parameters of the actual catalyst layer;
acquiring the pore distribution of the actual catalyst layer and the volume information corresponding to the pore distribution, and generating a corresponding pore structure in the calculation domain, wherein in the calculation domain, the other regions except the distribution region of the pore structure are entity distribution regions;
and acquiring the material volume parameter ratio of the actual catalyst layer, and generating an ionomer film and platinum carbon in the solid distribution area according to the material volume parameter ratio to form an ionomer distribution area and a platinum carbon distribution area.
In one embodiment, the ionomer film is uniformly distributed on the boundary line of the physical distribution area.
In one embodiment, the method further comprises the following steps:
acquiring the penetration depth ratio of the actual catalyst layer;
and dividing the platinum-carbon distribution area into a reactive platinum-carbon area and a non-reactive platinum-carbon area according to the penetration depth ratio.
In one embodiment, the step of obtaining the penetration depth ratio of the actual catalyst layer includes:
acquiring pore distribution of the carbon carrier and corresponding volume information thereof;
dividing the pore volume of the carbon carrier into the internal pore volume of the carbon carrier and the pore volume between the carbon carriers by taking a preset pore diameter as a boundary;
and acquiring the total volume of the carbon carriers, and acquiring the penetration depth ratio of the actual catalyst layer according to the internal pore volume of the carbon carriers, the pore volume among the carbon carriers and the total volume of the carbon carriers.
In one embodiment, the preset pore diameter is 30nm, and the calculation formula of the penetration depth ratio of the actual catalyst layer is as follows:
wherein l1For the length of the reactive platinum-carbon region,/2Is the length of the platinum-carbon distribution region, V is the total volume of the carbon carrier, Vpore＜30nmIs the internal pore volume of the carbon support, Vpore≥30nmIs the pore volume between the carbon supports.
In one embodiment, the pore distribution of the actual catalyst layer and the corresponding volume information thereof and the pore distribution of the carbon support and the corresponding volume information thereof are obtained by a nitrogen adsorption and desorption method or a mercury intrusion method.
Based on the same inventive concept, the present application provides a system for generating a random structure of a catalyst layer of a fuel cell, comprising:
a selection block operable to generate a calculation field based on structural parameters of an actual catalyst layer;
the parameter input module is used for inputting the pore distribution of the actual catalyst layer, the corresponding volume information of the pore distribution and the corresponding volume information of the actual catalyst layer and the material volume parameter ratio of the actual catalyst layer;
and the computer system is configured to generate a corresponding pore structure in the calculation domain according to the pore distribution of the actual catalyst layer and the corresponding volume information, wherein in the calculation domain, the other regions except the distribution region of the pore structure are solid distribution regions, and generate an ionomer film and platinum carbon in the solid distribution regions according to the material volume parameter ratio to form an ionomer distribution region and a platinum carbon distribution region.
In one embodiment, the computer system is further used for dividing the platinum-carbon distribution area into a reactive platinum-carbon area and a non-reactive platinum-carbon area according to a penetration depth ratio.
In one embodiment, the ionomer film is uniformly distributed on the boundary line of the physical distribution area.
A computer device comprising a memory storing a computer program and a processor implementing the steps of the method of generating a random structure of a fuel cell catalyst layer according to any one of the above embodiments when the processor executes the computer program.
In the method, the system and the computer equipment for generating the random structure of the fuel cell catalyst layer, firstly, a calculation domain is generated based on the structure parameters of the actual catalyst layer; secondly, acquiring the pore distribution of the actual catalyst layer and corresponding volume information thereof, and generating a corresponding pore structure in the calculation domain, wherein in the calculation domain, the other regions except the distribution region of the pore structure are entity distribution regions; and finally, acquiring the material volume parameter ratio of the actual catalyst layer, and generating an ionomer film and platinum carbon in the solid distribution area according to the material volume parameter ratio to form an ionomer distribution area and a platinum carbon distribution area. The method is based on the fact that the pore structure distribution in the catalyst layer is used as an initial modeling basis, compared with a traditional aggregate model, the model can accurately simulate the pore distribution in the catalyst layer of the fuel cell, can provide a catalyst layer structure model closer to the production reality, and provides a better basis for structure optimization design. Meanwhile, the ionomer film and the platinum carbon are generated in the entity distribution area according to the volume parameter ratio of the materials, the influence of the huge difference of different carbon carriers on the volume ratio of each component material in the final structure is considered, and the influence caused by the difference of the carrier forms is fully considered.
Drawings
In order to more clearly illustrate the technical solutions in the embodiments or the conventional technologies of the present application, the drawings used in the descriptions of the embodiments or the conventional technologies will be briefly introduced below, it is obvious that the drawings in the following descriptions are only some embodiments of the present application, and for those skilled in the art, other drawings can be obtained according to the drawings without creative efforts.
FIG. 1 is a schematic flow chart of a method for generating a random structure of a fuel cell catalyst layer according to one embodiment of the present disclosure;
FIG. 2 is a diagram illustrating an initial computational domain structure generated according to an embodiment of the present application;
FIG. 3 is a schematic diagram of pore structure generation in a computational domain based on pore distribution as provided by an embodiment of the present application;
FIG. 4 is a schematic illustration of the formation of an ionomer film in the calculated domain based on ionomer volume ratio as provided by one embodiment of the present application;
FIG. 5 is a schematic diagram illustrating the partitioning of the regions where reactions can occur and where reactions cannot occur based on different carbon support species, according to an embodiment of the present disclosure;
FIG. 6 is a schematic illustration of the difference in transport distance between different carbon support materials according to one embodiment of the present application;
FIG. 7 is a schematic diagram of a basic building block of a conventional agglomerate model provided in accordance with an embodiment of the present application;
FIG. 8 is a schematic illustration of a penetration depth ratio provided by an embodiment of the present application;
fig. 9 is a schematic view of an internal structure of a carbon support particle according to an embodiment of the present application.
Detailed Description
In order to make the aforementioned objects, features and advantages of the present application more comprehensible, embodiments accompanying the present application are described in detail below with reference to the accompanying drawings. In the following description, numerous specific details are set forth in order to provide a thorough understanding of the present application. This application is capable of embodiments in many different forms than those described herein and those skilled in the art will be able to make similar modifications without departing from the spirit of the application and it is therefore not intended to be limited to the embodiments disclosed below.
It will be understood that, as used herein, the terms "first," "second," and the like may be used herein to describe various elements, but these elements are not limited by these terms. These terms are only used to distinguish one element from another. For example, a first acquisition module may be referred to as a second acquisition module, and similarly, a second acquisition module may be referred to as a first acquisition module, without departing from the scope of the present application. The first acquisition module and the second acquisition module are both acquisition modules, but are not the same acquisition module.
It will be understood that when an element is referred to as being "disposed on" another element, it can be directly on the other element or intervening elements may also be present. When an element is referred to as being "connected" to another element, it can be directly connected to the other element or intervening elements may also be present.
Unless defined otherwise, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this application belongs. The terminology used herein in the description of the present application is for the purpose of describing particular embodiments only and is not intended to be limiting of the application. As used herein, the term "and/or" includes any and all combinations of one or more of the associated listed items.
The densities of currently commercially available Vulcan and Ketjen Black are 1.7-1.9g/cm, respectively3And 0.125-0.145g/cm3And under the condition of the same I/C ratio (mass ratio of ionomer to carbon-a common material proportioning index), the volume occupied by the platinum and the carbon in the whole structure is greatly different. In a traditional aggregate model, the density difference of carbon carriers cannot be reflected, and parameters such as aggregate size and the like can be obtained only through fitting to be matched with an experimental result, but considerable human intervention exists in the fitting process, and the possibility of overfitting exists in the parameters.
Based on this, referring to fig. 1, the present application provides a method for generating a random structure of a fuel cell catalyst layer. The method for generating the random structure of the fuel cell catalyst layer comprises the following steps:
s10, generating a calculation domain based on the structure parameters of the actual catalyst layer;
s20, acquiring the pore distribution of the actual catalyst layer and the corresponding volume information thereof, and generating a corresponding pore structure in the calculation domain, wherein in the calculation domain, the other regions except the distribution region of the pore structure are entity distribution regions;
and S30, acquiring the material volume parameter ratio of the actual catalyst layer, and generating an ionomer film and platinum carbon in the solid distribution area according to the material volume parameter ratio to form an ionomer distribution area and a platinum carbon distribution area.
In step S10, the structural parameters of the actual catalyst layer may include the cross-sectional dimensions of the catalyst layer structure. As shown in fig. 2, is a two-dimensional calculated domain generated from the dimensions of the cross-section of the fuel cell catalyst layer structure. It will of course be appreciated that the three-dimensional computational domain may also be generated from the dimensions of the cross-section of the fuel cell catalyst layer structure.
In step S20, the method for acquiring the pore distribution of the actual catalyst layer and the volume information corresponding to the pore distribution is not particularly limited as long as the corresponding pore distribution and the volume information corresponding to the pore distribution can be acquired. In one possible embodiment, the pore distribution of the actual catalyst layer and the corresponding volume information thereof may be obtained by a nitrogen adsorption and desorption method or a mercury injection method. FIG. 3 is a schematic diagram of pore structure generation in the computational domain based on pore distribution. In the step, based on the pore structure distribution in the actual catalyst layer as an initial modeling basis, compared with a traditional aggregate model, the model can accurately simulate the pore distribution in the fuel cell catalyst layer, can provide a catalyst layer structure model closer to the actual production, and provides a better basis for structure optimization design.
In step S30, the material volume parameter ratio of the actual catalyst layer may include an ionomer volume ratio
And platinum to carbon in a volume fraction
In particular, the ionomer volume fraction may be at the pore to solid boundary
A uniformly distributed ionomer film was produced (as shown in figure 4). And calculating the distribution pores and the ionomer film in the area, wherein the rest area is the platinum-carbon distribution area. Generating the platinum carbon in the platinum carbon distribution area.
In this embodiment, based on the pore structure distribution in the actual catalyst layer as the initial modeling basis, compared with the conventional aggregate model, the model can accurately simulate the pore distribution in the fuel cell catalyst layer, and can provide a catalyst layer structure model closer to the actual production, thereby providing a better basis for the structure optimization design. Meanwhile, the ionomer film and the platinum carbon are generated in the entity distribution area according to the volume parameter ratio of the materials, the influence of the huge difference of different carbon carriers on the volume ratio of each component material in the final structure is considered, and the influence caused by the difference of the carrier forms is fully considered.
Carbon supports commonly used in commercial fuel cells at present include both Ketjen Black and Vulcan, which have large differences in specific surface area that can be attributed to differences in the abundance of their internal pore structure to some extent. The difference of pore structures can affect the distribution of platinum catalyst particles inside and outside the carrier, and further affect the diffusion distance of gas in the catalyst layer, thereby affecting the performance. And the aggregate model hardly reflects the influence of the introduction of the carrier species difference.
Based on this, in one embodiment, the method for generating the random structure of the fuel cell catalyst layer further includes:
acquiring the penetration depth ratio of the actual catalyst layer;
and dividing the platinum-carbon distribution area into a reactive platinum-carbon area and a non-reactive platinum-carbon area according to the penetration depth ratio. Wherein the area where the reaction platinum and carbon can occur is a distribution area of a platinum and carbon mixture. The non-reactive platinum-carbon region is a region where only carbon is distributed. The platinum and carbon may be uniformly distributed in the area where the reaction of platinum and carbon may occur.
The penetration depth ratio of the actual catalyst layer may reflect the difference in pore distribution characteristics inside different carbon carriers. According to the difference of pore distribution characteristics in different carbon carriers, the platinum-carbon distribution area is further divided into a platinum-carbon area where reaction can occur and a platinum-carbon area where reaction cannot occur (as shown in fig. 5).
In one embodiment, the step of obtaining the penetration depth ratio of the actual catalyst layer includes:
acquiring pore distribution of the carbon carrier and corresponding volume information thereof; optionally, the pore distribution of the carbon carrier and the corresponding volume information thereof are obtained by a nitrogen adsorption and desorption method or a mercury injection method (as shown in fig. 9).
Dividing the pore volume of the carbon carrier into the internal pore volume of the carbon carrier and the pore volume between the carbon carriers by taking a preset pore diameter as a boundary; it will be appreciated that the carbon particle size is typically 30nm to 40nm, and thus the pre-set pore size may be 30nm to 40 nm.
In one embodiment, the predetermined aperture is 30 nm. At this time, the measured pore distribution was divided on the boundary of 30nm, and it is considered that pores of 30nm or less were uniformly distributed in the carbon carriers, and pores of 30nm or more were pores between the carbon carriers. According to the division method, the internal pore volume V of the carbon carrier below 30nm can be respectively obtainedpore＜30nmAnd a pore volume V between carbon carriers of 30nm or morepore≥30nm. The total volume V of the carbon support can also be measured. Then (V-V)pore≥30nm) Is the total volume of the carbon particles. The total volume of the carbon particles includes the accessible pores and the solid of the gas after the platinum particles are loaded (the pore volume before and after the platinum particles are loaded is reduced, part of the pores are blocked by the platinum particles to form closed pores which can not be accessed by the external gas, and the closed pore volume can not be calculated, calculated and utilized and is included in the solid). And Vpore＜30nmIt is the gas inside the carbon support that can reach the pores, which are the regions of platinum carbon where reaction can occur. The ratio of the volume of the platinum-carbon region in which the reaction can take place to the total volume of the carbon particles is further converted into a penetration depth ratio, i.e., a ratio of the total volume of the carbon particles
Wherein V is the total volume of the carbon support, Vpore＜30nmIs the internal pore volume of the carbon support, Vpore≥30nmIs the pore volume between the carbon supports.
After calculating the distribution pores and the ionomer film in the area, the remaining area is the platinum-carbon distribution area, and the length l of the platinum-carbon distribution area2Is determined. Then, according to the calculation formula
The length l of the platinum-carbon region in which the reaction can take place can be calculated1。
The platinum-carbon part in the calculation domain is further divided into reactive platinum-carbon part and non-reactive platinum-carbon part, mainly considering the influence of different carbon carrier types and distinguishing the platinum-carbon part in the model. In the actual structure, platinum particles are distributed in the pores on the surface of the carbon support and inside the carbon support, and the transmission distance of the reaction gas to the platinum catalyst is different (as shown in fig. 6). As shown in the figure, for the carbon carrier with low specific surface area, the platinum particles of the catalyst are basically distributed on the surface of the carbon carrier, namely, the reactants only need to reach the platinum particle distribution sites on the surface of the carbon carrier to react; for the carbon carrier with high specific surface area and rich pore structure, part of reactants react on the surface of the carbon carrier, and the other part of reactants need to be transmitted through rich pores to reach reaction sites, so that the reactant conveying distance is obviously increased. Thus, the reactant transport distances are very different for carbon supports of different specific surface areas (pore structures).
In a conventional agglomerate model (as shown in fig. 7), however, the basic structural unit of the fuel cell catalyst layer is believed to be a mixture of platinum carbon ionomer and ionomer membrane uniformly wrapped around its outside. The adjustable structural parameters of the basic structural unit comprise three items of the radius of the aggregate, the volume fraction of the ionomer in the aggregate and the thickness of the ionomer film outside the aggregate, so that the difference of different carbon carriers is difficult to consider, and the parameters are obtained by fitting experimental results, so that the universality of the model is reduced. Therefore, the traditional agglomerate model is not suitable for simulation of different material systems and is prone to introduce many artificial (artificial) fitting characteristics.
In the structure generation method proposed in the present application, a penetration depth ratio p (p < 1 > is 0. ltoreq. p) is defined, see FIG. 8,
wherein l1Is that it isLength of the platinum-carbon region where the reaction can take place, l2Is the length of the platinum carbon distribution zone. The p values of different types of carbon carriers are different, namely different types of carbon carriers correspond to different penetration depth ratios, platinum is completely distributed on the surface of the carbon carrier, namely the penetration depth ratio p is 0, reaction gas can participate in reaction after penetrating through an ionomer film, and the carbon carrier is corresponding to a solid carbon carrier with a lower specific surface area under the actual condition. And p is close to 1, i.e. after the reaction gas has passed through the ionomer film, i1The carbon carrier is transported and participates in the reaction within the range, and corresponds to the carbon carrier with high surface area and rich internal pore structure under the actual condition.
In summary, the generation method of the random structure of the fuel cell catalyst layer provided in the present application can accurately simulate the pore distribution in the fuel cell catalyst layer. Meanwhile, the method fully considers the influence of the introduction of the difference of the carrier forms. On one hand, the influence of the huge difference of different carbon carriers on the volume ratio of each component material in the final structure is considered; on the other hand, the influence of the difference in internal porosity of different carbon supports is taken into account by introducing the penetration depth ratio p. On the basis that the calculated amount is not greatly increased, the method better simulates the structure inside the catalyst layer of the fuel cell, is closer to the actual structure compared with an aggregate model, and is more beneficial to the development of structural design.
Based on the same inventive concept, the present application provides a system for generating a random structure of a catalyst layer of a fuel cell. The system for generating the random structure of the fuel cell catalyst layer comprises a selection frame, a parameter input module and a computer system.
The selection box is operable to generate a calculation field based on the structural parameters of the actual catalyst layer. The parameter input module is used for inputting the pore distribution of the actual catalyst layer, the corresponding volume information of the pore distribution and the corresponding volume information of the actual catalyst layer and the material volume parameter ratio of the actual catalyst layer. The computer system is configured to generate a corresponding pore structure in the computational domain according to the pore distribution of the actual catalyst layer and its corresponding volume information. In the calculation domain, the other regions except the distribution region of the pore structure are solid distribution regions. The computer system is also configured to generate an ionomer membrane and platinum carbon in the physical distribution area based on the material volume parameter ratio to form an ionomer distribution area and a platinum carbon distribution area.
In one embodiment, the computer system is further used for dividing the platinum-carbon distribution area into a reactive platinum-carbon area and a non-reactive platinum-carbon area according to a penetration depth ratio.
In one embodiment, the ionomer film is uniformly distributed on the boundary line of the physical distribution area.
It is understood that the generation system of the random structure of the fuel cell catalyst layer is used to realize the above-described generation method of the random structure of the fuel cell catalyst layer. Therefore, the structures of the selection frame, the parameter input module and the computer system are not particularly limited as long as the selection frame, the parameter input module and the computer system are used in combination to realize the generation method of the random structure of the fuel cell catalyst layer.
In this embodiment, the generation system of the random structure of the fuel cell catalyst layer provided in the present application can accurately simulate the pore distribution in the fuel cell catalyst layer. Meanwhile, the system fully considers the influence of the introduction of the difference of the carrier forms. On one hand, the influence of the huge difference of different carbon carriers on the volume ratio of each component material in the final structure is considered; on the other hand, the influence of the difference in internal porosity of different carbon supports is taken into account by introducing the penetration depth ratio p. The system better simulates the structure inside the catalyst layer of the fuel cell on the basis that the calculated amount is not greatly increased, and is closer to the actual structure relative to an aggregate model, thereby being more beneficial to the development of structural design.
The present application provides a computer device comprising a memory storing a computer program and a processor implementing the steps of the method for generating a random structure of a fuel cell catalyst layer according to any one of the above embodiments when the processor executes the computer program.
The method for generating the random structure of the fuel cell catalyst layer comprises the following steps:
s10, generating a calculation domain based on the structure parameters of the actual catalyst layer;
s20, acquiring the pore distribution of the actual catalyst layer and the corresponding volume information thereof, and generating a corresponding pore structure in the calculation domain, wherein in the calculation domain, the other regions except the distribution region of the pore structure are entity distribution regions;
and S30, acquiring the material volume parameter ratio of the actual catalyst layer, and generating an ionomer film and platinum carbon in the solid distribution area according to the material volume parameter ratio to form an ionomer distribution area and a platinum carbon distribution area.
The method for generating a random structure of a fuel cell catalyst layer further includes:
acquiring the penetration depth ratio of the actual catalyst layer;
and dividing the platinum-carbon distribution area into a reactive platinum-carbon area and a non-reactive platinum-carbon area according to the penetration depth ratio. Wherein the area where the reaction platinum and carbon can occur is a distribution area of a platinum and carbon mixture. The non-reactive platinum-carbon region is a region where only carbon is distributed. The platinum and carbon may be uniformly distributed in the area where the reaction of platinum and carbon may occur.
The memory, as a computer-readable storage medium, may be used to store software programs, computer-executable programs, and modules, such as program instructions/modules corresponding to the method for generating a random structure of a catalyst layer of a fuel cell in the embodiments of the present application. The processor executes various functional applications of the device and data processing by running software programs, instructions and modules stored in the memory, namely, the method for generating the random structure of the fuel cell catalyst layer is realized.
The memory may mainly include a program storage area and a data storage area, wherein the program storage area may store an operating system, an application program required for at least one function. The storage data area may store data created according to the use of the terminal, and the like. Further, the memory may include high speed random access memory, and may also include non-volatile memory, such as at least one magnetic disk storage device, flash memory device, or other non-volatile solid state storage device. In some examples, the memory may further include memory located remotely from the processor, and these remote memories may be connected to the device over a network. Examples of such networks include, but are not limited to, the internet, intranets, local area networks, mobile communication networks, and combinations thereof.
In this embodiment, the computer device implements the method for generating the random structure of the fuel cell catalyst layer, and the computer device uses the pore structure distribution in the actual catalyst layer as an initial modeling basis. Meanwhile, the computer equipment generates the ionomer film and the platinum carbon in the entity distribution area according to the volume parameter ratio of the materials, the influence of the huge difference of different carbon carriers on the volume ratio of each component material in the final structure is considered, and the influence caused by the difference of the carrier forms is fully considered.
In summary, the computer apparatus provided herein can accurately simulate the pore distribution in the fuel cell catalyst layer. Meanwhile, the computer device fully considers the influence of the introduction of the difference of the carrier forms. On one hand, the influence of the huge difference of different carbon carriers on the volume ratio of each component material in the final structure is considered; on the other hand, the influence of the difference in internal porosity of different carbon supports is taken into account by introducing the penetration depth ratio p. On the basis that the calculated amount is not greatly increased, the computer device better simulates the structure inside the catalyst layer of the fuel cell, is closer to the actual structure relative to an aggregate model, and is more favorable for the development of structural design.
The technical features of the embodiments described above may be arbitrarily combined, and for the sake of brevity, all possible combinations of the technical features in the embodiments described above are not described, but should be considered as being within the scope of the present specification as long as there is no contradiction between the combinations of the technical features.
The above-mentioned embodiments only express several embodiments of the present application, and the description thereof is more specific and detailed, but not construed as limiting the claims. It should be noted that, for a person skilled in the art, several variations and modifications can be made without departing from the concept of the present application, which falls within the scope of protection of the present application. Therefore, the protection scope of the present patent shall be subject to the appended claims.
Claims (10)
1. A method of generating a random structure for a fuel cell catalyst layer, comprising:
generating a calculation domain based on the structural parameters of the actual catalyst layer;
acquiring the pore distribution of the actual catalyst layer and the volume information corresponding to the pore distribution, and generating a corresponding pore structure in the calculation domain, wherein in the calculation domain, the other regions except the distribution region of the pore structure are entity distribution regions;
and acquiring the material volume parameter ratio of the actual catalyst layer, and generating an ionomer film and platinum carbon in the solid distribution area according to the material volume parameter ratio to form an ionomer distribution area and a platinum carbon distribution area.
2. The method of claim 1, wherein the ionomer membrane is uniformly distributed on the boundary line of the physical distribution area.
3. The method for generating a random structure of a catalyst layer for a fuel cell according to claim 2, further comprising:
acquiring the penetration depth ratio of the actual catalyst layer;
and dividing the platinum-carbon distribution area into a reactive platinum-carbon area and a non-reactive platinum-carbon area according to the penetration depth ratio.
4. The method for generating a random structure of a catalyst layer for a fuel cell according to claim 3, wherein the step of obtaining the penetration depth ratio of the actual catalyst layer comprises:
acquiring pore distribution of the carbon carrier and corresponding volume information thereof;
dividing the pore volume of the carbon carrier into the internal pore volume of the carbon carrier and the pore volume between the carbon carriers by taking a preset pore diameter as a boundary;
and acquiring the total volume of the carbon carriers, and acquiring the penetration depth ratio of the actual catalyst layer according to the internal pore volume of the carbon carriers, the pore volume among the carbon carriers and the total volume of the carbon carriers.
5. The method for generating a random structure of a catalyst layer for a fuel cell according to claim 4, wherein the predetermined pore diameter is 30nm, and the calculation formula of the penetration depth ratio of the actual catalyst layer is:
wherein l1For the length of the reactive platinum-carbon region,/2Is the length of the platinum-carbon distribution region, V is the total volume of the carbon carrier, Vpore＜30nmIs the internal pore volume of the carbon support, Vpore≥30nmIs the pore volume between the carbon supports.
6. The method for generating a random structure of a catalyst layer for a fuel cell according to claim 5, wherein the pore distribution of the actual catalyst layer and the volume information corresponding thereto and the pore distribution of the carbon support and the volume information corresponding thereto are obtained by a nitrogen adsorption and desorption method or a mercury intrusion method.
7. A system for generating a random structure of a fuel cell catalyst layer, comprising:
a selection block operable to generate a calculation field based on structural parameters of an actual catalyst layer;
the parameter input module is used for inputting the pore distribution of the actual catalyst layer, the corresponding volume information of the pore distribution and the corresponding volume information of the actual catalyst layer and the material volume parameter ratio of the actual catalyst layer;
and the computer system is configured to generate a corresponding pore structure in the calculation domain according to the pore distribution of the actual catalyst layer and the corresponding volume information, wherein in the calculation domain, the other regions except the distribution region of the pore structure are solid distribution regions, and generate an ionomer film and platinum carbon in the solid distribution regions according to the material volume parameter ratio to form an ionomer distribution region and a platinum carbon distribution region.
8. The system of claim 7, wherein the computer system is further configured to divide the platinum-carbon distribution area into reactive platinum-carbon regions and non-reactive platinum-carbon regions according to a penetration depth ratio.
9. The system for generating a random structure for a catalyst layer of a fuel cell of claim 7, wherein the ionomer membrane is uniformly distributed on the boundary line of the physical distribution area.
10. A computer device comprising a memory and a processor, the memory storing a computer program, characterized in that the processor, when executing the computer program, implements the steps of the method for generating a random structure for a fuel cell catalyst layer according to any one of claims 1 to 6.
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