Ab initio study of beryllium-decorated fullerenes for hydrogen storage

TL;DR

This study uses ab initio calculations to explore beryllium-decorated fullerenes for hydrogen storage, finding B-doped fullerenes with dispersed Be atoms can effectively store hydrogen at room temperature.

Contribution

It demonstrates that B-doped fullerenes with dispersed Be atoms can serve as effective room-temperature hydrogen storage media, a novel approach in the field.

Findings

Be aggregation on pristine fullerenes leads to dissociation of dihydrogen

B-doped fullerenes with dispersed Be bind H2 molecules effectively

Maximum of one H2 molecule binds per Be atom with ~0.3 eV binding energy

Abstract

We have found that a beryllium (Be) atom on nanostructured materials with H2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010)]. Here, we investigate the feasibility of Be-decorated fullerenes for hydrogen storage using ab initio calculations. We find that the aggregation of Be atoms on pristine fullerenes is energetically preferred, resulting in the dissociation of the dihydrogen. In contrast, for boron (B)-doped fullerenes, Be atoms prefer to be individually attached to B sites of the fullerenes, and a maximum of one H2 molecule binds to each Be atom in a form of dihydrogen with a binding energy of ~0.3 eV. Our results show that individual dispersed Be-decorated B-doped fullerenes can serve as a room-temperature hydrogen storage medium.