DC Field | Value | Language |
---|---|---|
dc.contributor.author | Zhao, YF | ko |
dc.contributor.author | Kim, Yong-Hyun | ko |
dc.contributor.author | Simpson, LJ | ko |
dc.contributor.author | Dillon, AC | ko |
dc.contributor.author | Wei, SH | ko |
dc.contributor.author | Heben, MJ | ko |
dc.date.accessioned | 2013-03-07T16:42:56Z | - |
dc.date.available | 2013-03-07T16:42:56Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2008-10 | - |
dc.identifier.citation | PHYSICAL REVIEW B, v.78, no.14 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.uri | http://hdl.handle.net/10203/90709 | - |
dc.description.abstract | Cointercalation of graphite with lithium and organic molecules, such as benzene and tetrahydrofuran (THF), is studied using first-principles calculations. The molecules play an important role in expanding the interlayer graphene distance to similar to 7.7 A. The increased space permits multiple H-2 species to be bound to Li cations with a binding energy of 10-22 kJ/mol. Furthermore, in the interstitial area free of Li cations, the negative charge in the graphene sheets enhances the H-2 binding energy to similar to 9 kJ/mol through electrostatic attraction. In order to restrain nucleation of lithium hydrides, the densest Li array is determined to be a Li-4(THF)C-72 structure, which absorbs 3.4 wt % hydrogen molecules reversibly. Cointercalation offers an experimentally accessible approach to designing optimized hydrogen storage materials that have not been investigated previously. | - |
dc.language | English | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.subject | HYDROGEN STORAGE | - |
dc.subject | INTERCALATION COMPOUNDS | - |
dc.subject | NANOSTRUCTURES | - |
dc.subject | TEMPERATURE | - |
dc.subject | NANOTUBES | - |
dc.subject | CAPACITY | - |
dc.subject | SURFACE | - |
dc.subject | MEDIA | - |
dc.title | Opening space for H-2 storage: Cointercalation of graphite with lithium and small organic molecules | - |
dc.type | Article | - |
dc.identifier.wosid | 000260574300022 | - |
dc.identifier.scopusid | 2-s2.0-54449087499 | - |
dc.type.rims | ART | - |
dc.citation.volume | 78 | - |
dc.citation.issue | 14 | - |
dc.citation.publicationname | PHYSICAL REVIEW B | - |
dc.identifier.doi | 10.1103/PhysRevB.78.144102 | - |
dc.contributor.localauthor | Kim, Yong-Hyun | - |
dc.contributor.nonIdAuthor | Zhao, YF | - |
dc.contributor.nonIdAuthor | Simpson, LJ | - |
dc.contributor.nonIdAuthor | Dillon, AC | - |
dc.contributor.nonIdAuthor | Wei, SH | - |
dc.contributor.nonIdAuthor | Heben, MJ | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | HYDROGEN STORAGE | - |
dc.subject.keywordPlus | INTERCALATION COMPOUNDS | - |
dc.subject.keywordPlus | NANOSTRUCTURES | - |
dc.subject.keywordPlus | TEMPERATURE | - |
dc.subject.keywordPlus | NANOTUBES | - |
dc.subject.keywordPlus | CAPACITY | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | MEDIA | - |
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