DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lim, Juhyung | ko |
dc.contributor.author | Back, Seoin | ko |
dc.contributor.author | Choi, Changhyeok | ko |
dc.contributor.author | Jung, Yousung | ko |
dc.date.accessioned | 2018-11-12T04:50:58Z | - |
dc.date.available | 2018-11-12T04:50:58Z | - |
dc.date.created | 2018-10-29 | - |
dc.date.created | 2018-10-29 | - |
dc.date.issued | 2018-10 | - |
dc.identifier.citation | CHEMCATCHEM, v.10, no.19, pp.4450 - 4455 | - |
dc.identifier.issn | 1867-3880 | - |
dc.identifier.uri | http://hdl.handle.net/10203/246548 | - |
dc.description.abstract | We report great promises of single (transition metal) atom catalysts (SACs) anchored to single- and double- vacancy sites of the defective graphene structures for hydrogen evolution reaction (HER). Among 120 candidates with all 3d, 4d, and 5d-block transition metals considered, the inexpensive Fe-based SAC catalyst shows a theoretical overpotential of 5 mV, the lowest value reported to date theoretically or experimentally. With the help of various electronic structural analysis, we reveal that the key to the observed superior HER activity of Fe-based SAC is the enhanced ionicity of bonding between hydrogen and the corresponding SAC and the lack of ensemble effect that causes the *H binding weaker to be nearly at the top of the HER activity volcano. | - |
dc.language | English | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.subject | SINGLE-ATOM CATALYSTS | - |
dc.subject | INITIO MOLECULAR-DYNAMICS | - |
dc.subject | AUGMENTED-WAVE METHOD | - |
dc.subject | PLANE-WAVE | - |
dc.subject | CO2 ELECTROREDUCTION | - |
dc.subject | TRANSITION-METALS | - |
dc.subject | OXYGEN REDUCTION | - |
dc.subject | ENERGY | - |
dc.subject | EFFICIENT | - |
dc.subject | CARBON | - |
dc.title | Ultralow Overpotential of Hydrogen Evolution Reaction using Fe-Doped Defective Graphene: A Density Functional Study | - |
dc.type | Article | - |
dc.identifier.wosid | 000446980600034 | - |
dc.identifier.scopusid | 2-s2.0-85052933879 | - |
dc.type.rims | ART | - |
dc.citation.volume | 10 | - |
dc.citation.issue | 19 | - |
dc.citation.beginningpage | 4450 | - |
dc.citation.endingpage | 4455 | - |
dc.citation.publicationname | CHEMCATCHEM | - |
dc.identifier.doi | 10.1002/cctc.201800635 | - |
dc.contributor.localauthor | Jung, Yousung | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | single atom catalysts | - |
dc.subject.keywordAuthor | hydrogen evolution reaction | - |
dc.subject.keywordAuthor | density functional theory calculations | - |
dc.subject.keywordPlus | SINGLE-ATOM CATALYSTS | - |
dc.subject.keywordPlus | INITIO MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | AUGMENTED-WAVE METHOD | - |
dc.subject.keywordPlus | PLANE-WAVE | - |
dc.subject.keywordPlus | CO2 ELECTROREDUCTION | - |
dc.subject.keywordPlus | TRANSITION-METALS | - |
dc.subject.keywordPlus | OXYGEN REDUCTION | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | EFFICIENT | - |
dc.subject.keywordPlus | CARBON | - |
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