First-principles study on hydrogen storage properties of Ti8C6 cluster

Abstract

Abstract The geometric structure, energy gaps of molecular orbital and hydrogen absorb capacities of Ti8C6 clusters are investigated by first-principles based on density functional theory. The results show that the bond length of hydrogen molecules decrease and the Ti-H bond length of Ti8C6(H2)n clusters increase with the increase of hydrogen molecules adsorbed by Ti8C6 from 8 to 40. Moreover, the Ti8C6(H2)40 cluster not only exhibits strong stability according to energy gap analysis, but also absorbs 40 hydrogen molecules with gravimetric density of 15.05 wt%, which will be considered as a candidate material for hydrogen absorption.