DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, SH | - |
dc.contributor.author | Jhi, SH | - |
dc.date.accessioned | 2016-03-31T07:41:25Z | - |
dc.date.available | 2016-03-31T07:41:25Z | - |
dc.date.created | 2015-02-04 | - |
dc.date.issued | 2015-01 | - |
dc.identifier.issn | 0008-6223 | - |
dc.identifier.other | 2015-OAK-0000031524 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/13906 | - |
dc.description.abstract | One serious problem encountered in hydrogen storage based on metal-decorated porous materials is the oxidation of metal atoms as it is irreversible due to strong oxygen-binding and blocks the adsorption of molecular hydrogen. We study the adsorption of molecular oxygen on graphyne decorated with alkali (AM) and alkali earth metals (AEM) using first-principles calculations. For comparison, we also calculate the adsorption characteristics of metal atoms and subsequent molecular oxygen in pristine and boron-doped graphene. We find that the binding energy of molecular oxygen on AM-graphyne complexes, especially Li-graphyne complex, is much smaller than that on AM in graphene or comparable to that in boron-doped graphene. We show that the binding strength of molecular oxygen is mainly affected by the center of empty p-or d-band of AM or AEM on adsorbents and by the work-function of metal-adsorbent complexes. We investigate the effect of biaxial tensile strain as a means of controlling the binding strength of molecular oxygen. (C) 2014 Elsevier Ltd. All rights reserved. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | - |
dc.relation.isPartOf | CARBON | - |
dc.subject | TOTAL-ENERGY CALCULATIONS | - |
dc.subject | WAVE BASIS-SET | - |
dc.subject | MECHANICAL-PROPERTIES | - |
dc.subject | MOLECULAR-DYNAMICS | - |
dc.subject | ELECTRON-GAS | - |
dc.subject | LITHIUM | - |
dc.subject | CARBON | - |
dc.title | A first-principles study of alkali-metal-decorated graphyne as oxygen-tolerant hydrogen storage media | - |
dc.type | Article | - |
dc.contributor.college | 물리학과 | - |
dc.identifier.doi | 10.1016/J.CARBON.2014.09.074 | - |
dc.author.google | Lee, SH | - |
dc.author.google | Jhi, SH | - |
dc.relation.volume | 81 | - |
dc.relation.startpage | 418 | - |
dc.relation.lastpage | 425 | - |
dc.contributor.id | 10136707 | - |
dc.relation.journal | CARBON | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | CARBON, v.81, pp.418 - 425 | - |
dc.identifier.wosid | 000345682900046 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 425 | - |
dc.citation.startPage | 418 | - |
dc.citation.title | CARBON | - |
dc.citation.volume | 81 | - |
dc.contributor.affiliatedAuthor | Jhi, SH | - |
dc.identifier.scopusid | 2-s2.0-84922790292 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 8 | - |
dc.description.scptc | 7 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | MECHANICAL-PROPERTIES | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | LITHIUM | - |
dc.subject.keywordPlus | CARBON | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Materials Science | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
library@postech.ac.kr Tel: 054-279-2548
Copyrights © by 2017 Pohang University of Science ad Technology All right reserved.