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dc.contributor.authorSun, Chenghua
dc.contributor.authorDu, Aijun
dc.contributor.authorYao, Xiangdong
dc.contributor.authorSmith, Sean C
dc.date.accessioned2017-05-03T15:45:12Z
dc.date.available2017-05-03T15:45:12Z
dc.date.issued2011
dc.date.modified2012-04-09T22:55:08Z
dc.identifier.issn1932-7447
dc.identifier.doi10.1021/jp2036026
dc.identifier.urihttp://hdl.handle.net/10072/44287
dc.description.abstractAmonia borane (AB) has been identified as a potential candidate high-capacity hydrogen storage material. This work probes the adsorption and dissociation of AB inside and outside single-walled carbon nanotubes (SWCNTs) within the framework of density functional theory. The dissociation barriers of AB have been calculated and compared with that of the isolated AB molecule. On the basis of the present calculations, no notable improvement results from SWCNT confinement; on the contrary, the dissociation barrier slightly increases with respect to isolated AB.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.publisher.placeUnited States
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom12580
dc.relation.ispartofpageto12585
dc.relation.ispartofissue25
dc.relation.ispartofjournalThe Journal of Physical Chemistry Part C
dc.relation.ispartofvolume115
dc.rights.retentionY
dc.subject.fieldofresearchTheoretical and Computational Chemistry not elsewhere classified
dc.subject.fieldofresearchChemical Sciences
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchTechnology
dc.subject.fieldofresearchcode030799
dc.subject.fieldofresearchcode03
dc.subject.fieldofresearchcode09
dc.subject.fieldofresearchcode10
dc.titleAdsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.rights.copyrightSelf-archiving of the author-manuscript version is not yet supported by this journal. Please refer to the journal link for access to the definitive, published version or contact the author[s] for more information.
gro.date.issued2011
gro.hasfulltextNo Full Text
gro.griffith.authorYao, Xiangdong


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