A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction
Minimizing platinum (Pt) loading while reserving high reaction efficiency in the catalyst layer (CL) has been confirmed as one of the key issues in improving the performance and application of proton exchange membrane fuel cells (PEMFCs). To enhance the reaction efficiency of Pt catalyst in CL, the...
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| Format: | Article |
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MDPI AG
2021-02-01
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| Series: | Membranes |
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| Online Access: | https://www.mdpi.com/2077-0375/11/2/148 |
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| author | Wenkai Wang Zhiguo Qu Xueliang Wang Jianfei Zhang |
| author_facet | Wenkai Wang Zhiguo Qu Xueliang Wang Jianfei Zhang |
| author_sort | Wenkai Wang |
| collection | DOAJ |
| description | Minimizing platinum (Pt) loading while reserving high reaction efficiency in the catalyst layer (CL) has been confirmed as one of the key issues in improving the performance and application of proton exchange membrane fuel cells (PEMFCs). To enhance the reaction efficiency of Pt catalyst in CL, the interfacial interactions in the three-phase interface, i.e., carbon, Pt, and ionomer should be first clarified. In this study, a molecular model containing carbon, Pt, and ionomer compositions is built and the radial distribution functions (RDFs), diffusion coefficient, water cluster morphology, and thermal conductivity are investigated after the equilibrium molecular dynamics (MD) and nonequilibrium MD simulations. The results indicate that increasing water content improves water aggregation and cluster interconnection, both of which benefit the transport of oxygen and proton in the CL. The growing amount of ionomer promotes proton transport but generates additional resistance to oxygen. Both the increase of water and ionomer improve the thermal conductivity of the C. The above-mentioned findings are expected to help design catalyst layers with optimized Pt content and enhanced reaction efficiency, and further improve the performance of PEMFCs. |
| first_indexed | 2024-03-09T00:41:33Z |
| format | Article |
| id | doaj.art-555f0b6de955438b882576dec32b7b4d |
| institution | Directory Open Access Journal |
| issn | 2077-0375 |
| language | English |
| last_indexed | 2024-03-09T00:41:33Z |
| publishDate | 2021-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Membranes |
| spelling | doaj.art-555f0b6de955438b882576dec32b7b4d2023-12-11T17:49:05ZengMDPI AGMembranes2077-03752021-02-0111214810.3390/membranes11020148A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal ConductionWenkai Wang0Zhiguo Qu1Xueliang Wang2Jianfei Zhang3Moe Key Laboratory of Thermo-Fluid Science and Engineering, Energy and Power Engineering School, Xi’an Jiaotong University, Xi’an 710049, ChinaMoe Key Laboratory of Thermo-Fluid Science and Engineering, Energy and Power Engineering School, Xi’an Jiaotong University, Xi’an 710049, ChinaMoe Key Laboratory of Thermo-Fluid Science and Engineering, Energy and Power Engineering School, Xi’an Jiaotong University, Xi’an 710049, ChinaMoe Key Laboratory of Thermo-Fluid Science and Engineering, Energy and Power Engineering School, Xi’an Jiaotong University, Xi’an 710049, ChinaMinimizing platinum (Pt) loading while reserving high reaction efficiency in the catalyst layer (CL) has been confirmed as one of the key issues in improving the performance and application of proton exchange membrane fuel cells (PEMFCs). To enhance the reaction efficiency of Pt catalyst in CL, the interfacial interactions in the three-phase interface, i.e., carbon, Pt, and ionomer should be first clarified. In this study, a molecular model containing carbon, Pt, and ionomer compositions is built and the radial distribution functions (RDFs), diffusion coefficient, water cluster morphology, and thermal conductivity are investigated after the equilibrium molecular dynamics (MD) and nonequilibrium MD simulations. The results indicate that increasing water content improves water aggregation and cluster interconnection, both of which benefit the transport of oxygen and proton in the CL. The growing amount of ionomer promotes proton transport but generates additional resistance to oxygen. Both the increase of water and ionomer improve the thermal conductivity of the C. The above-mentioned findings are expected to help design catalyst layers with optimized Pt content and enhanced reaction efficiency, and further improve the performance of PEMFCs.https://www.mdpi.com/2077-0375/11/2/148catalyst layerMD simulationoxygen transportthermal conductivityPEMFCs |
| spellingShingle | Wenkai Wang Zhiguo Qu Xueliang Wang Jianfei Zhang A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction Membranes catalyst layer MD simulation oxygen transport thermal conductivity PEMFCs |
| title | A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction |
| title_full | A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction |
| title_fullStr | A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction |
| title_full_unstemmed | A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction |
| title_short | A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction |
| title_sort | molecular model of pemfc catalyst layer simulation on reactant transport and thermal conduction |
| topic | catalyst layer MD simulation oxygen transport thermal conductivity PEMFCs |
| url | https://www.mdpi.com/2077-0375/11/2/148 |
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