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
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan, Peoples R China.;Shandong Univ, Suzhou Inst, Jinan, Peoples R China..
Banaras Hindu Univ, Dept Phys, Hydrogen Energy Ctr, Varanasi 221005, Uttar Pradesh, India.;Vaal Univ Technol, Dept Chem, Appl Chem & Nanosci Lab, Vanderbijlpark, South Africa..
Hudson, M. Sterlin Leo
Banaras Hindu Univ, Dept Phys, Hydrogen Energy Ctr, Varanasi 221005, Uttar Pradesh, India.;Cent Univ Tamil Nadu, Dept Phys, Thiruvarur, Tamil Nadu, India..
Srivastava, O. N.
Banaras Hindu Univ, Dept Phys, Hydrogen Energy Ctr, Varanasi 221005, Uttar Pradesh, India..
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
2017. Vol. 669, 110-114 p.
Energy storage, Destabilization, Nanostructured materials, Density functional theory
IdentifiersURN: urn:nbn:se:uu:diva-316940DOI: 10.1016/j.cplett.2016.12.043ISI: 000392774900016OAI: oai:DiVA.org:uu-316940DiVA: diva2:1079642
FunderSwedish Research Council