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Kim, Kwang S.
Center for Superfunctional Materials (CSM)
Research Interests
  • Theoretical/experimental nanosciences, molecular electronics spectroscopy, energy materials

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A universal screening strategy for the accelerated design of superior oxygen evolution/reduction electrocatalysts

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Title
A universal screening strategy for the accelerated design of superior oxygen evolution/reduction electrocatalysts
Author
Kim, Dong YeonHa, MiranKim, Kwang S.
Issue Date
2021-02
Publisher
ROYAL SOC CHEMISTRY
Citation
JOURNAL OF MATERIALS CHEMISTRY A, v.9, no.6, pp.3511 - 3519
Abstract
Despite advanced computational methods, it is not practical to utilize high-throughput computational screening for a large number of candidates for multi-step reactions due to intercorrelation between reaction intermediates. However, we have devised a universal computational screening strategy that can accelerate the prediction of the theoretical overpotential (eta(DFT)) for the Oxygen Evolution/Reduction Reaction (OER/ORR) by using only the adsorption free energy of O*. Our accelerated screening strategy can effectively reduce the computing time by skipping the costly calculations of adsorption free energies of OH* and OOH*. Besides, the efficiency of the accelerated screening strategy was verified using 1008 combinations of single-atom-anchored transition metal dichalcogenides. The given candidate materials are rapidly screened using our strategy and finally 32 promising catalysts are found which have a lower eta(DFT) than state-of-the-art commercial IrO2 for the OER and Pt for the ORR. Our screening strategy that uses a sequential process can narrow down the candidate space, and enables practical high-throughput computational screening of oxygen-involved reactions even for a large number of candidates.
URI
https://scholarworks.unist.ac.kr/handle/201301/52563
URL
https://pubs.rsc.org/en/content/articlelanding/2021/TA/D0TA02425B#!divAbstract
DOI
10.1039/d0ta02425b
ISSN
2050-7488
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CHM_Journal Papers
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