Two-Dimensional WS2@Nitrogen-Doped Graphite for High-Performance Lithium Ion Batteries: Experiments and Molecular Dynamics Simulations
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Debela, Tekalign Terfa | - |
dc.contributor.author | Lim, Young Rok | - |
dc.contributor.author | Seo, Hee Won | - |
dc.contributor.author | Kwon, Ik Seon | - |
dc.contributor.author | Kwak, In Hye | - |
dc.contributor.author | Park, Jeunghee | - |
dc.contributor.author | Cho, Won Il | - |
dc.contributor.author | Kang, Hong Seok | - |
dc.date.accessioned | 2021-09-02T04:01:54Z | - |
dc.date.available | 2021-09-02T04:01:54Z | - |
dc.date.created | 2021-06-19 | - |
dc.date.issued | 2018-11-07 | - |
dc.identifier.issn | 1944-8244 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/71872 | - |
dc.description.abstract | As promising candidates for anode materials in lithium ion batteries (LIB), two-dimensional tungsten disulfide (WS2) and WS2@(N-doped) graphite composites were synthesized, and their electrochemical properties were comprehensibly studied in conjunction with calculations. The WS2 nanosheets, WS2@graphite, and WS2@N-doped graphite (N-graphite) exhibit outstanding cycling performance with capacities of 633, 780, and 963 mA h g(-1), respectively. To understand their lithium storage mechanism, first-principles calculations involving a series of ab initio NVT-NPT molecular dynamics simulations were conducted. The calculated discharge curves for amorphous phase are well matched with the experimental ones, and the capacities reach 620, 743, and 915 mA h g(-1) for WS2, WS2@graphite, and WS2@N-graphite, respectively. The large capacities of the two composites can be attributed to the tendency of W and Li atoms to interact with graphite, suppressing the formation of W metal clusters. In the case of WS2@N-graphite, vigorous amorphization of the N-graphite enhances the interaction of W and Li atoms with the fragmented N-graphite in such a way that unfavorable Li-W repulsion is avoided at very early stage of lithiation. As a result, the volume expansion in WS2@graphite and WS2@N-graphite is calculated to be remarkably small (only 6 and 44%, respectively, versus 150% for WS2). Therefore WS2@(N-)graphite composites are expected to be almost free of mechanical pulverization after repeated cycles, which makes them promising and excellent candidates for high-performance LIBs. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | TOTAL-ENERGY CALCULATIONS | - |
dc.subject | FEW-LAYER MOS2 | - |
dc.subject | CRYSTAL-STRUCTURE | - |
dc.subject | HIERARCHICAL MOS2/POLYANILINE | - |
dc.subject | ELECTROCHEMICAL PERFORMANCE | - |
dc.subject | ANODE MATERIALS | - |
dc.subject | WS2 NANOSHEETS | - |
dc.subject | GRAPHENE | - |
dc.subject | TRANSITION | - |
dc.subject | COMPOSITES | - |
dc.title | Two-Dimensional WS2@Nitrogen-Doped Graphite for High-Performance Lithium Ion Batteries: Experiments and Molecular Dynamics Simulations | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Park, Jeunghee | - |
dc.identifier.doi | 10.1021/acsami.8b10133 | - |
dc.identifier.scopusid | 2-s2.0-85055849994 | - |
dc.identifier.wosid | 000449887600018 | - |
dc.identifier.bibliographicCitation | ACS APPLIED MATERIALS & INTERFACES, v.10, no.44, pp.37928 - 37936 | - |
dc.relation.isPartOf | ACS APPLIED MATERIALS & INTERFACES | - |
dc.citation.title | ACS APPLIED MATERIALS & INTERFACES | - |
dc.citation.volume | 10 | - |
dc.citation.number | 44 | - |
dc.citation.startPage | 37928 | - |
dc.citation.endPage | 37936 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalWebOfScienceCategory | Nanoscience & Nanotechnology | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | FEW-LAYER MOS2 | - |
dc.subject.keywordPlus | CRYSTAL-STRUCTURE | - |
dc.subject.keywordPlus | HIERARCHICAL MOS2/POLYANILINE | - |
dc.subject.keywordPlus | ELECTROCHEMICAL PERFORMANCE | - |
dc.subject.keywordPlus | ANODE MATERIALS | - |
dc.subject.keywordPlus | WS2 NANOSHEETS | - |
dc.subject.keywordPlus | GRAPHENE | - |
dc.subject.keywordPlus | TRANSITION | - |
dc.subject.keywordPlus | COMPOSITES | - |
dc.subject.keywordAuthor | tungsten disulfide | - |
dc.subject.keywordAuthor | nanosheets | - |
dc.subject.keywordAuthor | lithium ion battery | - |
dc.subject.keywordAuthor | N-doped graphite | - |
dc.subject.keywordAuthor | molecular dynamics simulations | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
(02841) 서울특별시 성북구 안암로 14502-3290-1114
COPYRIGHT © 2021 Korea University. All Rights Reserved.
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.