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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.
Wenkai Wang; Zhiguo Qu; Xueliang Wang; Jianfei Zhang. A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction. Membranes 2021, 11, 148 .
AMA StyleWenkai Wang, Zhiguo Qu, Xueliang Wang, Jianfei Zhang. A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction. Membranes. 2021; 11 (2):148.
Chicago/Turabian StyleWenkai Wang; Zhiguo Qu; Xueliang Wang; Jianfei Zhang. 2021. "A Molecular Model of PEMFC Catalyst Layer: Simulation on Reactant Transport and Thermal Conduction." Membranes 11, no. 2: 148.
Modeling is a powerful tool for the design and development of proton exchange membrane fuel cells (PEMFCs). This study presents a one-dimensional, two-phase mathematical model of PEMFC to investigate the two-phase transport process, gas species transport flow and water crossover fluxes. The model reduces the computational time for PEMFC design with guaranteed accuracy. Analysis results show that the concentration and activation overpotentials of the cell decrease with the increase of operation pressure, which result in enhanced cell performance. Proper oxygen stoichiometry ratio in the cathode decreases the cell activation overpotential and is favorable for performance improvement. The cell ohmic resistance correspondingly increases with the increase of catalyst layer thickness, which leads to a deteriorated cell performance. The improvement on cell performance could be facilitated by decreasing the membrane thickness. Predicted results show that the present model is a useful tool for the design optimization of practical PEMFCs.
Yuan Yuan; Zhiguo Qu; Wenkai Wang; Guofu Ren; Baobao Hu. Illustrative Case Study on the Performance and Optimization of Proton Exchange Membrane Fuel Cell. ChemEngineering 2019, 3, 23 .
AMA StyleYuan Yuan, Zhiguo Qu, Wenkai Wang, Guofu Ren, Baobao Hu. Illustrative Case Study on the Performance and Optimization of Proton Exchange Membrane Fuel Cell. ChemEngineering. 2019; 3 (1):23.
Chicago/Turabian StyleYuan Yuan; Zhiguo Qu; Wenkai Wang; Guofu Ren; Baobao Hu. 2019. "Illustrative Case Study on the Performance and Optimization of Proton Exchange Membrane Fuel Cell." ChemEngineering 3, no. 1: 23.