Cover Feature: Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study (ChemCatChem 3/2018)
Shizhong Liu, Michael G. White, Ping Liu
文献索引：10.1002/cctc.201800091
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摘要
The Cover Feature shows one of the key steps, reduction of adsorbed oxygen (**O2) to hydroperoxyl (**O2H), involved in the oxygen reduction reaction (ORR) on a Ag electrode in alkaline fuel cells. In their Full Paper, S. Liu et. al. provide fundamental understanding of the reaction mechanism using combined density functional theory (DFT) and Kinetic Monte Carlo (KMC) simulation. It was demonstrated that an electrochemical 4e− network including both a chemisorbed water (*H2O)-mediated 4e− associative pathway and the conventional associative pathway dominates the ORR at the water/Ag(111) interface. The ways to promote the ORR on Ag are provided, including facilitating hydroxyl (*OH) removal, **O2 reduction by *H2O and suppressing **O2 desorption. More information can be found in the Full Paper by S. Liu et al. on page 540 in Issue 3, 2018 (DOI: 10.1002/cctc.201701539).