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Park, Noejung
Computational Physics & Electronic Structure Lab.
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dc.citation.endPage 4080 -
dc.citation.number 11 -
dc.citation.startPage 4074 -
dc.citation.title ACS CATALYSIS -
dc.citation.volume 4 -
dc.contributor.author Shin, Dongbin -
dc.contributor.author Sinthika, S. -
dc.contributor.author Choi, Min -
dc.contributor.author Thapa, Ranjit -
dc.contributor.author Park, Noejung -
dc.date.accessioned 2023-12-22T02:09:11Z -
dc.date.available 2023-12-22T02:09:11Z -
dc.date.created 2014-11-19 -
dc.date.issued 2014-10 -
dc.description.abstract Using first-principles density functional theory calculations, we used a thin oxide overlayer, such as MgO, on a metal surface as an inverse catalyst for dioxygen reduction. Surface distortions in the oxide layer, combined with the tunneling of electron from the underneath metal, activated the adsorbed O2 in the form of a superoxo or peroxo. On the other hand, the thin MgO overlayer readily prevents the π-back-bonding between CO and the metal surface, thereby efficiently mitigating the affinity of the metal surface for CO. The operating potential and overpotential for the oxygen reduction reaction (ORR) process have been estimated for various combinations of thin insulators and metals. The strongest binding intermediate in the overall reaction pathway influenced the overpotential. We show that for a Ag(100)-supported MgO surface, the ORR commences with a low overpotential, which is comparable to that of the Pt(111) surface. This suggests that an optimally chosen insulator-metal overlayer structure can yield a sharply tuned free energy profile for ORR. -
dc.identifier.bibliographicCitation ACS CATALYSIS, v.4, no.11, pp.4074 - 4080 -
dc.identifier.doi 10.1021/cs501153p -
dc.identifier.issn 2155-5435 -
dc.identifier.scopusid 2-s2.0-84909982532 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/8986 -
dc.identifier.url http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84909982532 -
dc.identifier.wosid 000344639300034 -
dc.language 영어 -
dc.publisher AMER CHEMICAL SOC -
dc.title Ab Initio Study of Thin Oxide-Metal Over layers as an Inverse Catalytic System for Dioxygen Reduction and Enhanced CO Tolerance -
dc.type Article -
dc.description.isOpenAccess FALSE -
dc.relation.journalWebOfScienceCategory Chemistry, Physical -
dc.relation.journalResearchArea Chemistry -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -

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