Two-dimensional Janus like scandium-based MXenes as photocatalysts for overall water splitting: A first-principles study
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Sim, Eun Seob | - |
dc.contributor.author | Nam, Hyunjun | - |
dc.contributor.author | Kim, Chihun | - |
dc.contributor.author | Chung, Yong Chae | - |
dc.date.accessioned | 2023-05-03T13:26:00Z | - |
dc.date.available | 2023-05-03T13:26:00Z | - |
dc.date.created | 2022-11-02 | - |
dc.date.issued | 2022-12 | - |
dc.identifier.issn | 2214-9937 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/185328 | - |
dc.description.abstract | The potential of monolayer and bilayer Sc2CO2 and Sc2CF2/Sc2CO2 heterostructures as photocatalysts for water splitting was investigated through first-principles calculations. It was confirmed that the most stable configuration of monolayer Sc2CO2 was the Janus structure, and its intrinsic electric field accelerated charge separation. The calculated band structure and band edge position revealed the electronic structures of Sc-based MXenes were suitable for the photocatalytic water splitting reaction under alkaline conditions. Overpotentials for the hydrogen and oxygen evolution reaction with photoexcited electrons and holes were verified via energy diagrams for adsorption Gibbs free energy on the surface of Sc-based MXenes. It was confirmed that the light absorption efficiency of bilayer Sc2CO2 and Sc2CF2/Sc2CO2 heterostructures are substantially higher than monolayer Sc2CO2 via dielectric function and absorption coefficient calculations. As a result, various optimized photocatalysts can be designed through surface engineering of Sc-based MXenes depending on applied conditions. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | Elsevier B.V. | - |
dc.title | Two-dimensional Janus like scandium-based MXenes as photocatalysts for overall water splitting: A first-principles study | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Chung, Yong Chae | - |
dc.identifier.doi | 10.1016/j.susmat.2022.e00502 | - |
dc.identifier.scopusid | 2-s2.0-85139654657 | - |
dc.identifier.wosid | 000888521000001 | - |
dc.identifier.bibliographicCitation | Sustainable Materials and Technologies, v.34, pp.1 - 8 | - |
dc.relation.isPartOf | Sustainable Materials and Technologies | - |
dc.citation.title | Sustainable Materials and Technologies | - |
dc.citation.volume | 34 | - |
dc.citation.startPage | 1 | - |
dc.citation.endPage | 8 | - |
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 | Science & Technology - Other Topics | - |
dc.relation.journalResearchArea | Energy & Fuels | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalWebOfScienceCategory | Green & Sustainable Science & Technology | - |
dc.relation.journalWebOfScienceCategory | Energy & Fuels | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.subject.keywordPlus | HYDROGEN-PRODUCTION | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | HETEROSTRUCTURES | - |
dc.subject.keywordPlus | MONOLAYER | - |
dc.subject.keywordAuthor | Photocatalytic water splitting | - |
dc.subject.keywordAuthor | Hydrogen production | - |
dc.subject.keywordAuthor | Scandium-based MXenes | - |
dc.subject.keywordAuthor | Janus structure | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S2214993722001166?via%3Dihub | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
222, Wangsimni-ro, Seongdong-gu, Seoul, 04763, Korea+82-2-2220-1365
COPYRIGHT © 2021 HANYANG UNIVERSITY.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.