Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study
- 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.
- 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); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Grant/Contract Number:
- SC0012704; AC02-05CH11231
- OSTI ID:
- 1424995
- Alternate ID(s):
- OSTI ID: 1418069
- Report Number(s):
- BNL-114833-2017-JAAM
- Journal Information:
- ChemCatChem, Vol. 10, Issue 3; ISSN 1867-3880
- Publisher:
- ChemPubSoc EuropeCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Non-Monotonic Trends of Hydrogen Adsorption on Single Atom Doped g-C3N4
|
journal | January 2019 |
Recent Studies on Bifunctional Perovskite Electrocatalysts in Oxygen Evolution, Oxygen Reduction, and Hydrogen Evolution Reactions under Alkaline Electrolyte
|
journal | May 2019 |
Oxygen Reduction Reaction on Silver Catalysts in Alkaline Media: a Minireview
|
journal | October 2018 |
Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study
|
journal | January 2018 |
Similar Records
Initial Steps in Forming the Electrode–Electrolyte Interface: H2O Adsorption and Complex Formation on the Ag(111) Surface from Combining Quantum Mechanics Calculations and Ambient Pressure X-ray Photoelectron Spectroscopy
Atomic and Molecular Adsorption on Ag(111)