There are no files associated with this item.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 3519 | - |
dc.citation.number | 6 | - |
dc.citation.startPage | 3511 | - |
dc.citation.title | JOURNAL OF MATERIALS CHEMISTRY A | - |
dc.citation.volume | 9 | - |
dc.contributor.author | Kim, Dong Yeon | - |
dc.contributor.author | Ha, Miran | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-21T16:15:47Z | - |
dc.date.available | 2023-12-21T16:15:47Z | - |
dc.date.created | 2021-03-19 | - |
dc.date.issued | 2021-02 | - |
dc.description.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. | - |
dc.identifier.bibliographicCitation | JOURNAL OF MATERIALS CHEMISTRY A, v.9, no.6, pp.3511 - 3519 | - |
dc.identifier.doi | 10.1039/d0ta02425b | - |
dc.identifier.issn | 2050-7488 | - |
dc.identifier.scopusid | 2-s2.0-85100892752 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/52563 | - |
dc.identifier.url | https://pubs.rsc.org/en/content/articlelanding/2021/TA/D0TA02425B#!divAbstract | - |
dc.identifier.wosid | 000618794400029 | - |
dc.language | 영어 | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.title | A universal screening strategy for the accelerated design of superior oxygen evolution/reduction electrocatalysts | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry; Energy & Fuels; Materials Science | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Tel : 052-217-1404 / Email : scholarworks@unist.ac.kr
Copyright (c) 2023 by UNIST LIBRARY. All rights reserved.
ScholarWorks@UNIST was established as an OAK Project for the National Library of Korea.