DC Field | Value | Language |
---|---|---|
dc.contributor.author | Singh, Yashpal | ko |
dc.contributor.author | Back, Seoin | ko |
dc.contributor.author | Jung, Yousung | ko |
dc.date.accessioned | 2019-04-15T14:33:32Z | - |
dc.date.available | 2019-04-15T14:33:32Z | - |
dc.date.created | 2019-04-03 | - |
dc.date.issued | 2018-12 | - |
dc.identifier.citation | CHEMELECTROCHEM, v.5, no.24, pp.4029 - 4035 | - |
dc.identifier.issn | 2196-0216 | - |
dc.identifier.uri | http://hdl.handle.net/10203/254167 | - |
dc.description.abstract | One of the challenging goals in the large-scale realization of hydrogen-based fuel cells is to replace or minimize the use of expensive Pt-based electrocatalysts to reduce molecular oxygen at the cathode. Recently, non-metal doped nanosheets of transition metal dichalcogenides (TMDs) have emerged as a promising Pt-free electrocatalyst for hydrogen evolution reaction. Herein, we investigate the potential of nitrogen- and phosphorus- (N- and P-) doped TMDs (MoS2, MoSe2, WS2, and WSe2) as high-performing electrocatalysts for ORR using first principle calculations, motivated by recent experimental advances to incorporate single S/Se vacancies on the surface of TMD monolayers using electrochemical methods. We observed a strong hybridization of p-orbitals of N/P atom with the p- and d-orbitals of neighbouring S/Se and Mo/W atoms, respectively, activating pristine TMDs by increasing density of states near Fermi-level. Based on the free energy profiles of the four-electron reduction process, we expect that N-TMDs to be efficient in catalyzing ORR, whereas, too strong binding of reaction intermediates prevents ORR on P-TMDs. Among the candidates considered, N-WS2, is found to be a promising TMD as ORR catalyst with the overpotential as low as 0.31 V, stimulating further experimental studies. | - |
dc.language | English | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | Activating Transition Metal Dichalcogenides by Substitutional Nitrogen-Doping for Potential ORR Electrocatalysts | - |
dc.type | Article | - |
dc.identifier.wosid | 000461673300029 | - |
dc.identifier.scopusid | 2-s2.0-85054802569 | - |
dc.type.rims | ART | - |
dc.citation.volume | 5 | - |
dc.citation.issue | 24 | - |
dc.citation.beginningpage | 4029 | - |
dc.citation.endingpage | 4035 | - |
dc.citation.publicationname | CHEMELECTROCHEM | - |
dc.identifier.doi | 10.1002/celc.201801003 | - |
dc.contributor.localauthor | Jung, Yousung | - |
dc.contributor.nonIdAuthor | Singh, Yashpal | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Electrocatalysis | - |
dc.subject.keywordAuthor | first principle calculations | - |
dc.subject.keywordAuthor | fuel cells | - |
dc.subject.keywordAuthor | oxygen reduction reaction | - |
dc.subject.keywordAuthor | transition metal dichalcogenides | - |
dc.subject.keywordPlus | OXYGEN-REDUCTION REACTION | - |
dc.subject.keywordPlus | MOS2 ULTRATHIN NANOSHEETS | - |
dc.subject.keywordPlus | DOPED GRAPHENE | - |
dc.subject.keywordPlus | EFFICIENT CATALYSTS | - |
dc.subject.keywordPlus | ENERGY-CONVERSION | - |
dc.subject.keywordPlus | FULLERENE-LIKE | - |
dc.subject.keywordPlus | EVOLUTION | - |
dc.subject.keywordPlus | PLATINUM | - |
dc.subject.keywordPlus | DESIGN | - |
dc.subject.keywordPlus | WS2 | - |
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