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Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport

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Electrocatalytic property of water oxidation reaction depends on charging state of intermediates on Ag-M (M = Fe, co, Ni, Cu) in alkaline media

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Title
Electrocatalytic property of water oxidation reaction depends on charging state of intermediates on Ag-M (M = Fe, co, Ni, Cu) in alkaline media
Author
Bhatt, Mahesh DattLee, GeunsikLee, Jae SungLee, Jin Yong
Issue Date
2019-03
Publisher
Pergamon Press Ltd.
Citation
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v.44, no.12, pp.5863 - 5871
Abstract
DFT calculations are performed to investigate the water oxidation reaction intermediates on Ag2M (M = Fe, Co, Ni, Cu), and Pt3 clusters in alkaline media both in the gas and solution (water) phases in the neutral and charged states. The calculated results revealed that the neutral and anionic clusters were found to be more suitable catalysts than cationic clusters because of weakly bonded water oxidation reaction intermediates. In addition, the calculated structural parameters of the water oxidation intermediates with Ag2M (M = Fe, Co, Ni, Cu) clusters revealed that M-OH bond strengths are found to be in the order of Cu < Ni < Co < Fe. Conclusively, Ag2Cu cluster was determined to be the best electrocatalyst regarding oxygen evolution reaction via 4e transfer, which is consistent with results on larger Ag2M clusters (13 atoms) and periodic Ag-M nanoalloys due to weaker binding energies of the water oxidation intermediates.
URI
https://scholarworks.unist.ac.kr/handle/201301/26436
URL
https://www.sciencedirect.com/science/article/pii/S0360319919300916
DOI
10.1016/j.ijhydene.2019.01.018
ISSN
0360-3199
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