Yttrium-decorated C48B12 as hydrogen storage media: A DFT study

Abstract

We report a density functional theory calculation dedicated to analyze the behavior of hydrogen adsorption on Yttrium-decorated C48B12. Electron deficient C48B12 is found to promote charge transfer between Y atom and substrate leading to an enhanced local electric field which can significantly improve the hydrogen adsorption. The analysis shows that Y atoms can be individually adsorbed on the pentagonal sites without clustering of the metal atoms, and each Y atom can bind up to six H2. molecules with an average binding energy of −0.46 eV/H2, which is suitable for ambient condition hydrogen storage. The Y atoms are found to trap H2 molecules through well-known “Kubas-type” interaction. Our simulations not only clarify the mechanism of the reaction among C48. B12, Y atoms and H2 molecules, but also predict a promising candidate for hydrogen storage application with high gravimetric density (7.51%).