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Cover Feature: Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study (ChemCatChem 3/2018)
Author(s) -
Liu Shizhong,
White Michael G.,
Liu Ping
Publication year - 2018
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201800091
Subject(s) - hydroperoxyl , density functional theory , chemistry , electrochemistry , reaction mechanism , kinetic monte carlo , electrocatalyst , oxygen , catalysis , computational chemistry , desorption , monte carlo method , adsorption , inorganic chemistry , electrode , radical , organic chemistry , statistics , mathematics
The Cover Feature shows one of the key steps, reduction of adsorbed oxygen (**O 2 ) to hydroperoxyl (**O 2 H), 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 (*H 2 O)‐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, **O 2 reduction by *H 2 O and suppressing **O 2 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).