Recent studies have shown progress in anion-exchange membranes that can alleviate CO2 poisoning, which makes the alkaline fuel cell (AFC) an option as a power source. Similar to the fuel cell in acid solution, Pt is the best metal catalyst for the oxygen reduction reaction (ORR) in AFC. We report a detailed mechanistic study of the ORR in alkaline solutions on Pt(111), combining density functional theory (DFT) and Kinetic Monte Carlo (KMC) simulations. Based on the complex reaction network including three possible mechanisms (associative pathway, dissociative pathway and chemisorbed water-mediated pathway), we are able to reproduce the experimental measured polarization curve at both low and high potential regions. Our results highlight the importance of the consideration of solvation effect and the dynamic coverage effect of *OH in understanding the mechanism of ORR.

Mechanistic study of oxygen reduction reaction in alkaline solutions: Importance of chemisorbed water

254th National Meeting (2017)

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