Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release
2017 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 669, 110-114 p.Article in journal (Refereed) Published
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.
Energy storage, Destabilization, Nanostructured materials, Density functional theory
IdentifiersURN: urn:nbn:se:kth:diva-202775DOI: 10.1016/j.cplett.2016.12.043ISI: 000392774900016OAI: oai:DiVA.org:kth-202775DiVA: diva2:1079126
FunderSwedish Research Council
QC 201703072017-03-072017-03-072017-03-07Bibliographically approved