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

TL;DR

This paper demonstrates through first-principles calculations that metalloboranes, a new class of transition metal-borane compounds, can store high densities of hydrogen by binding up to 10 H2 molecules per metal atom.

Contribution

It introduces metalloboranes as a novel class of compounds with a unique bonding scheme capable of high hydrogen storage capacity.

Findings

Transition metals in metalloboranes can bind up to 10 H2 molecules.

Metalloboranes exhibit a high hydrogen storage capacity.

A new bonding scheme in metalloboranes is identified.

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.