Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage

2015/12/07 by Akbarzadeh, A. R., Vrinceanu, D., Tymczak, C. J.
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.1512.02128

Abstract

Using first principles calculations, we show the high hydrogen storage capacity of a new class of compounds, metalloboranes. Metalloboranes are transition metal (TM) and borane compounds that obey a novel-bonding scheme. We have found that the transition metal atoms can bind up to 10 H2 molecules.

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