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

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.

7 pages, 5 tables, 6 figures