Cheng-Hung San1, Chuang-Pin Chiu1, Che-Wun Hong1,2
CMC-Computers, Materials & Continua, Vol.26, No.3, pp. 167-186, 2011, DOI:10.3970/cmc.2011.026.167
Abstract An improvement in the catalytic process of oxygen reduction reactions is of prime importance for further progress in low temperature fuel cell performance. This paper intends to investigate this problem from a fundamental quantum mechanics viewpoint. For this purpose, a hybrid density functional theory is employed to analyze the catalytic mechanism of the oxygen reduction at the fuel cell cathode. Major steps in the oxygen reduction that include the oxygen adsorption on solid metal clusters (e.g. Cu and Pt) and complete four proton transfer steps are simulated. Proton transfer processes from hydroniums to the adsorbed oxygen molecules to produce water… More >
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