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DC Field | Value | Language |
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dc.citation.number | 8 | - |
dc.citation.startPage | e202200823 | - |
dc.citation.title | CHEMPHYSCHEM | - |
dc.citation.volume | 24 | - |
dc.contributor.author | Guo, Hengquan | - |
dc.contributor.author | Kang, Sung Gu | - |
dc.contributor.author | Lee, Seung Geol | - |
dc.date.accessioned | 2024-03-19T14:05:11Z | - |
dc.date.available | 2024-03-19T14:05:11Z | - |
dc.date.created | 2024-03-19 | - |
dc.date.issued | 2023-04 | - |
dc.description.abstract | Single-atom-catalyst-based systems have been attractive by virtue of their desirable catalytic performance. Herein, the possibility of the 15 transition-metal (TM)-promoted (TM=Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ag, Cd, Os, Ir, Pt, Au, and Hg) and their hydrogen evolution reaction (HER) performance were investigated on two-dimensional titanium carbides (TiC2). It is found that the adsorption strength of TMs on TiC2 is stronger than that of TMs on gamma-graphyne and weaker than that of TMs on Ti3C2. Among the fifteen investigated catalysts, Ru-TiC2, Ag-TiC2, Ir-TiC2, Au-TiC2, and Fe-TiC2 exhibits overpotential of -0.18, -0.15, -0.18, -0.17, and -0.04 V, respectively. In addition, the Volmer-Tafel step was preferred to the Volmer-Heyrovsky step on Fe-TiC2. This work suggests that Fe-TiC2 is possibly a superior HER electrocatalyst. | - |
dc.identifier.bibliographicCitation | CHEMPHYSCHEM, v.24, no.8, pp.e202200823 | - |
dc.identifier.doi | 10.1002/cphc.202200823 | - |
dc.identifier.issn | 1439-4235 | - |
dc.identifier.scopusid | 2-s2.0-85146342971 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/81675 | - |
dc.identifier.wosid | 000913118000001 | - |
dc.language | 영어 | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | First-principles Density Functional Theory Elucidation of the Hydrogen Evolution Reaction on TM-promoted TiC2 (TM=Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au) | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Electrocatalyst | - |
dc.subject.keywordAuthor | density functional calculations | - |
dc.subject.keywordAuthor | hydrogen evolution reactions | - |
dc.subject.keywordAuthor | single-atom catalysts | - |
dc.subject.keywordAuthor | TiC2 | - |
dc.subject.keywordPlus | SINGLE-ATOM CATALYSTS | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | MXENES | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | COMPLEXES | - |
dc.subject.keywordPlus | POINTS | - |
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