Theoretical dopant screening and processing optimization for vanadium disulfide as cathode material for Li-air batteries: A density functional theory study
DC Field | Value | Language |
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dc.contributor.author | Woo, Jungwook | - |
dc.contributor.author | Sim, Eun Seob | - |
dc.contributor.author | Je, Minyeong | - |
dc.contributor.author | Choi, Heechae | - |
dc.contributor.author | Chung, Yong-Chae | - |
dc.date.accessioned | 2021-07-30T04:53:48Z | - |
dc.date.available | 2021-07-30T04:53:48Z | - |
dc.date.created | 2021-05-12 | - |
dc.date.issued | 2020-04 | - |
dc.identifier.issn | 0169-4332 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/1966 | - |
dc.description.abstract | As a strategy to improve the catalytic performances of two-dimensional transition metal dichalcogenide materials, doping and defect engineering are widely used. However, it is extremely challenging to find proper new materials and doping/defect engineering conditions relying only on experimental trial-and-error. In this study, use of vanadium disulfide (VS2) was suggested as an effective cathode catalyst for Li-air batteries (LABs), under the condition of proper doping engineering to optimize electrochemical performances. To investigate the dopant screening and doping processing optimization of VS2, a theoretical concept, which combines first-principles calculations and thermodynamic modeling, was first derived and suggested. Through our approach, it is worth noting that F- and N-doping on H-VS2 shows superior overpotential properties (0.68 V and 0.76 V) than the carbon-based cathode and NH3 and O-2 as reactant for T-VS2, and N-2 and H-2 for H-VS2 are necessary to control the N doping on VS2. Our theoretical work provides the guideline for application of VS2 to cathode of LABs and leads to further insights for designing a new cathode materials based on two-dimensional materials. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER | - |
dc.title | Theoretical dopant screening and processing optimization for vanadium disulfide as cathode material for Li-air batteries: A density functional theory study | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Chung, Yong-Chae | - |
dc.identifier.doi | 10.1016/j.apsusc.2020.145276 | - |
dc.identifier.scopusid | 2-s2.0-85077700486 | - |
dc.identifier.wosid | 000516818700126 | - |
dc.identifier.bibliographicCitation | APPLIED SURFACE SCIENCE, v.508, pp.1 - 6 | - |
dc.relation.isPartOf | APPLIED SURFACE SCIENCE | - |
dc.citation.title | APPLIED SURFACE SCIENCE | - |
dc.citation.volume | 508 | - |
dc.citation.startPage | 1 | - |
dc.citation.endPage | 6 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Coatings & Films | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.subject.keywordPlus | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject.keywordPlus | OXYGEN REDUCTION REACTION | - |
dc.subject.keywordPlus | CARBON-FREE CATHODE | - |
dc.subject.keywordPlus | LI-O-2 BATTERIES | - |
dc.subject.keywordPlus | DOPED GRAPHENE | - |
dc.subject.keywordPlus | LITHIUM | - |
dc.subject.keywordPlus | TRANSITION | - |
dc.subject.keywordPlus | EVOLUTION | - |
dc.subject.keywordPlus | CATALYSTS | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES | - |
dc.subject.keywordAuthor | Li-air batteries | - |
dc.subject.keywordAuthor | Carbon-free cathode | - |
dc.subject.keywordAuthor | Vanadium disulfide | - |
dc.subject.keywordAuthor | Anion-doping | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.subject.keywordAuthor | Thermodynamic modeling | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S0169433220300325?via%3Dihub | - |
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