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Recently, developments of alternative materials for energy sources are particularly required to overcome the environmental problems arising from the excessive use of fossil fuel. Proton-exchange membrane fuel cells (PEMFCs) are one of the most attractive research fields due to its capability of both stationary and portable applications at low working temperature. On the other hand, the low efficiency and high cost of PEMFCs prevent its commercial use. One of the serious problems is a catalytic activity of oxygen reduction reaction (ORR), which determines the slowest reaction rate. Herein, a previous theoretical study is applied to ORR near Pt surfaces in PEMFCs. The electronic structures of Pt clusters with an adsorbed O2 molecule are optimized by using the density functional theory (DFT) and I-V characteristics are also analyzed. Our model can provide a different aspect of the dissociative adsorption process. The computational results are verified in comparison with the previous data.

Theoretical Study on Current-Voltage Characteristics of Oxygen Reduction Reaction near Platinum Surfaces