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Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release
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2017 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 669, 110-114 p.Article in journal (Refereed) Published
Abstract [en]

We report the potential destabilizing effects of graphene nanofibers on the hydrogen release property of hydrazine borane via state-of-the-art ab initio calculations for the first time. Interactions of a hydrazine borane cluster with two types of graphene patch edges which exist abundantly in our synthesized graphene nanofibers have been investigated. It is found that both zigzag and armchair edges can greatly weaken the H-host bonds (especially the middle N-H bond) of hydrazine borane. The dramatic decrease in hydrogen removal energy is caused by the strong interaction between hydrazine borane and the graphene patch edges concerning the electronic charge density redistribution.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 669, 110-114 p.
Keyword [en]
Energy storage, Destabilization, Nanostructured materials, Density functional theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-202775DOI: 10.1016/j.cplett.2016.12.043ISI: 000392774900016OAI: oai:DiVA.org:kth-202775DiVA: diva2:1079126
Funder
Swedish Research Council
Note

QC 20170307

Available from: 2017-03-07 Created: 2017-03-07 Last updated: 2017-03-07Bibliographically approved

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Ahuja, Rajeev
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Applied Material Physics
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