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DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 732 | - |
dc.citation.number | 6 | - |
dc.citation.startPage | 727 | - |
dc.citation.title | CURRENT APPLIED PHYSICS | - |
dc.citation.volume | 15 | - |
dc.contributor.author | Shin, Dongbin | - |
dc.contributor.author | Thapa, Ranjit | - |
dc.contributor.author | Park, Noejung | - |
dc.date.accessioned | 2023-12-22T01:10:49Z | - |
dc.date.available | 2023-12-22T01:10:49Z | - |
dc.date.created | 2015-08-24 | - |
dc.date.issued | 2015-06 | - |
dc.description.abstract | Dioxygen adsorption and activation on metal-ligand systems are the key elements for biological oxidative metabolisms and also catalyst design for the oxygen reduction reaction (ORR). We show, through first-principles calculations, that similar dioxygen adducts can form on metal-free n-type doped hexagonal boron nitride (h-BN) nanostructures. The density of electron donors determines the charge state of dioxygen, either in superoxo and peroxo, which exactly correlates with the 'end-on' and 'side-on' configurations, respectively. Activated O-2 in the superoxo state shows a better catalytic performance possibly mediating the direct four-electron reduction. The formation of hydrogen peroxide (H2O2) is practically eliminated, and thus we suggest that a surface coated with the n-type doped h-BN can be the basis for an ORR catalyst with increased stability. (C) 2015 Elsevier B.V. All rights reserved. | - |
dc.identifier.bibliographicCitation | CURRENT APPLIED PHYSICS, v.15, no.6, pp.727 - 732 | - |
dc.identifier.doi | 10.1016/j.cap.2015.03.005 | - |
dc.identifier.issn | 1567-1739 | - |
dc.identifier.scopusid | 2-s2.0-84941751707 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/17208 | - |
dc.identifier.url | http://www.sciencedirect.com/science/article/pii/S1567173915000826 | - |
dc.identifier.wosid | 000353391400012 | - |
dc.language | 영어 | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | An oxygen reduction catalytic process through superoxo adsorption states on n-type doped h-BN: A first-principles study | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary; Physics, Applied | - |
dc.relation.journalResearchArea | Materials Science; Physics | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Catalyst | - |
dc.subject.keywordAuthor | Oxygen reduction reaction | - |
dc.subject.keywordAuthor | Fuel cell | - |
dc.subject.keywordAuthor | Overpotential | - |
dc.subject.keywordAuthor | DFT | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | WAVE BASIS-SET | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | COMPLEXES | - |
dc.subject.keywordPlus | DIOXYGEN | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | O-2 | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | OXIDATION | - |
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