Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First Principles Calculations

TL;DR

This study uses first principles calculations to show that beryllium oxide clusters can adsorb a high amount of hydrogen with suitable energy, indicating their potential for solid-state hydrogen storage in vehicles.

Contribution

First principles density functional calculations reveal BeO clusters' capability for high-capacity, reversible hydrogen storage suitable for onboard applications.

Findings

BeO clusters adsorb 8-12 H2 molecules each

Hydrogen adsorption energy is in the desirable range

Gravimetric density meets 7.5 wt% limit

Abstract

Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy seems to be a promising candidate. To explore the possibility of achieving a solid-state high-capacity storage of hydrogen for onboard applications, we have performed first principles density functional theoretical calculations of hydrogen storage properties of beryllium oxide clusters (BeO)$_{n}$ (n=2 -- 8). We observed that polar BeO bond is responsible for H$_{2}$ adsorption. The problem of cohesion of beryllium atoms does not arise, as they are an integral part of BeO clusters. The (BeO)$_{n}$ (n=2 -- 8) adsorbs 8--12 H$_{2}$ molecules with an adsorption energy in the desirable range of reversible hydrogen storage. The gravimetric density of H$_{2}$ adsorbed on BeO clusters meets the ultimate 7.5 wt% limit, recommended for onboard practical applications. In conclusion, beryllium oxide clusters exhibit a remarkable solid-state hydrogen storage.