Hydrogen storage in Al and Ti dispersed on graphene with boron substitution: First-principles calculations
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Park, Hong-Lae | - |
dc.contributor.author | Chung, Yong-Chae | - |
dc.date.accessioned | 2022-12-20T11:30:41Z | - |
dc.date.available | 2022-12-20T11:30:41Z | - |
dc.date.created | 2022-08-27 | - |
dc.date.issued | 2010-10 | - |
dc.identifier.issn | 0927-0256 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/173641 | - |
dc.description.abstract | The characteristics of hydrogen adsorption on Al and Ti metal atoms dispersed on graphene with boron substitution is investigated including metal adatom clustering and electronic structure of H-2/metal-adsorbed graphene using density functional theory calculations. It is found that Al and Ti atoms are well dispersed on boron-substituted graphene and can form a (2 x 2) pattern because clustering of metal atoms is hindered by the repulsive Coulomb interaction between metal adatoms and strong bonding force between dispersed metal atom and boron-substituted graphene. In addition, Al and Ti can bind up to eight H-2 molecules on the double side of the boron-substituted graphene. This allows for a storage capacity of a 9.9 wt% and 7.9 wt% hydrogen for Al and Ti adatom, respectively. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER | - |
dc.title | Hydrogen storage in Al and Ti dispersed on graphene with boron substitution: First-principles calculations | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Chung, Yong-Chae | - |
dc.identifier.doi | 10.1016/j.commatsci.2010.02.016 | - |
dc.identifier.scopusid | 2-s2.0-84855885290 | - |
dc.identifier.wosid | 000285464800032 | - |
dc.identifier.bibliographicCitation | COMPUTATIONAL MATERIALS SCIENCE, v.49, no.4, pp.S297 - S301 | - |
dc.relation.isPartOf | COMPUTATIONAL MATERIALS SCIENCE | - |
dc.citation.title | COMPUTATIONAL MATERIALS SCIENCE | - |
dc.citation.volume | 49 | - |
dc.citation.number | 4 | - |
dc.citation.startPage | S297 | - |
dc.citation.endPage | S301 | - |
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 | Materials Science | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | EXCHANGE | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordAuthor | Hydrogen storage | - |
dc.subject.keywordAuthor | Graphene | - |
dc.subject.keywordAuthor | Al | - |
dc.subject.keywordAuthor | Ti | - |
dc.subject.keywordAuthor | Ab initio | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S0927025610000819?via%3Dihub | - |
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