Yttrium-dispersed B₈₀ fullerenes: Promising materials for hydrogen storage

Department of Physics, Ocean University of China - Qingdao 266100, China

^(a) dongshunle2013@hotmail.com (corresponding author)

Received: 30 August 2014
Accepted: 26 February 2015

Abstract

We report a first-principles study, which predicts that a single yttrium atom decorated on B₈₀ fullerenes can maximally hold up six H₂ molecules with an average binding energy of . The analysis with 12 Y atoms placed at the pentagons of B₈₀ fullerenes showed no clustering effect, and the resulting B₈₀Y₁₂ complex can remarkably bind up to 71 H₂ molecules, yielding a gravimetric storage capacity of 6.85 wt%. The interaction between hydrogen molecules and B₈₀Y₁₂ complex is attributed to the Dewar-Kubas mechanism involving the empty orbitals, orbitals and antibonding orbitals. Our work suggests a new route to better hydrogen storage material and advances our fundamental understanding of reversible hydrogen adsorption in nanostructures.