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Surface Reaction Mechanisms on the Cathode Catalyst of PEFC (Polymer Electrolyte Fuel Cell), a Multi-Scale Analysis Integrating Quantum Molecular Dynamics and Chemical Kinetics

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Theoretical analysis of oxygen reduction reaction (ORR) on cathode Pt surface in polymer electrolyte fuel cell (PEFC) is discussed. Combined analytical approach of first principle analysis and UBI-QEP method is introduced. Adsorption energy of oxygen molecule and proton are evaluated from first principle analysis, and the following calculations on activation energies are conducted by using the UBI-QEP method. The results indicates the dominant and rate limiting elementary reactions in ORR paths.

Keywords: CATALYTIC REACTION; MULTI-SCALE ANALYSIS; OXYGEN REDUCTION REACTION (ORR); POLYMER ELECTROLYTE FUEL CELL (PEFC); QUANTUM MOLECULAR DYNAMICS (QMD)

Document Type: Research Article

Publication date: 01 February 2008

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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