Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study

Liu, Shizhong; White, Michael G.; Liu, Ping

doi:10.1002/cctc.201701539

Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study

Journal Article · Wed Jan 24 23:00:00 EST 2018 · ChemCatChem

DOI:https://doi.org/10.1002/cctc.201701539· OSTI ID:1424995

Liu, Shizhong ^[1]; White, Michael G. ^[2]; ^[3]

State Univ. of New York (SUNY), Stony Brook, NY (United States). Chemistry Dept.
State Univ. of New York (SUNY), Stony Brook, NY (United States). Chemistry Dept.; Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Division
Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Division

We reported a detailed mechanistic study of the oxygen reduction reaction (ORR) on the model Ag(111) surface in alkaline solution by using density functional theory (DFT) and Kinetic Monte Carlo (KMC) simulations, in which multiple pathways involving either 2 e^- or 4 e^- mechanisms were included. The theoretical modelling presented here is able to reproduce the experimentally measured polarization curves in both low and high potential regions. An electrochemical 4 e^- network including both a chemisorbed water (*H₂O)-mediated 4 e^- associative pathway and the conventional associative pathway was identified to dominate the ORR mechanism. On the basis of the mechanistic understanding derived from these calculations, the ways to promote the ORR on Ag(111) were provided, including facilitating *OH removal, **O₂ reduction by *H₂O, and suppressing **O₂ desorption. Finally, the origin of the different ORR behaviors of Ag(111) and Pt(111) was also discussed in detail.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Energy Research Scientific Computing Center (NERSC)

Grant/Contract Number:: SC0012704; AC02-05CH11231

OSTI ID:: 1424995

Report Number(s):: BNL--114833-2017-JAAM

Journal Information:: ChemCatChem, Journal Name: ChemCatChem Journal Issue: 3 Vol. 10; ISSN 1867-3880

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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