Adsorption and Diffusion of Li and Ni on Graphene with Boron Substitution for Hydrogen Storage: Ab-initio Method
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Park, Hong-Lae | - |
dc.contributor.author | Yoo, Dong Su | - |
dc.contributor.author | Chung, Yong-Chae | - |
dc.date.accessioned | 2022-07-16T20:27:25Z | - |
dc.date.available | 2022-07-16T20:27:25Z | - |
dc.date.created | 2021-05-12 | - |
dc.date.issued | 2011-06 | - |
dc.identifier.issn | 0021-4922 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/168302 | - |
dc.description.abstract | Based on first-principles plane wave calculations, it has been shown that boron-substituted graphene with Li metal atom adsorption can be used as a high-capacity hydrogen storage material. Boron substitution in graphene increases Li and Ni metal adsorption energy, which is much larger than that in pure graphene. The diffusion characteristics of metal atoms were also investigated. The diffusion energy barrier of Ni metal is stronger than that of Li metal, but the cohesive energy of Ni bulk is much larger. Then, the large-scale metal adsorption behavior on boron-substituted graphene was calculated by the molecular dynamics (MD) method. Moreover, hydrogen adsorption behavior on Li metal atoms is investigated. It is found that Li and Ni adatoms dispersed on the double side of graphene can absorb up to eight hydrogen molecules corresponding to 13.2 and 7.9% hydrogen storage capacities, respectively. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | IOP PUBLISHING LTD | - |
dc.title | Adsorption and Diffusion of Li and Ni on Graphene with Boron Substitution for Hydrogen Storage: Ab-initio Method | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Chung, Yong-Chae | - |
dc.identifier.doi | 10.1143/JJAP.50.06GJ02 | - |
dc.identifier.scopusid | 2-s2.0-79959460573 | - |
dc.identifier.wosid | 000291748900083 | - |
dc.identifier.bibliographicCitation | JAPANESE JOURNAL OF APPLIED PHYSICS, v.50, no.6, pp.1 - 5 | - |
dc.relation.isPartOf | JAPANESE JOURNAL OF APPLIED PHYSICS | - |
dc.citation.title | JAPANESE JOURNAL OF APPLIED PHYSICS | - |
dc.citation.volume | 50 | - |
dc.citation.number | 6 | - |
dc.citation.startPage | 1 | - |
dc.citation.endPage | 5 | - |
dc.type.rims | ART | - |
dc.type.docType | Article; Proceedings Paper | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.subject.keywordPlus | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject.keywordPlus | EXCHANGE | - |
dc.subject.keywordPlus | DESIGN | - |
dc.identifier.url | https://iopscience.iop.org/article/10.1143/JJAP.50.06GJ02 | - |
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.