First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti

Abstract

The dehydrogenation characteristics of LiBH4 modified by Ti are investigated by first-principles calculations. Ti doping is shown to kinetically favor H-desorption, by reducing the energy cost that H atom needs to release from the bulk. This improvement in H-desorption may be ascribed to the weaker bonding interaction among Li, B and H atoms, the formation of Ti–H bond as well as the metal-like/metallic character of LiBH4-Ti systems. Ti is considered to be a good candidate to improve the dehydrogenation properties of LiBH4 in the case of energy cost for H-desorption, but the occupation energy for Ti dopant should be reduced for practical application. Keywords: LiBH4, Ti doping, First-principles calculations, Dehydrogenation