Influence of titanium on the hydrogen storage characteristics of magnesium hydride: a first principles investigation

First principles calculations of MgH2 and MgH2–Ti were presented to investigate the influence of titanium on the properties of hydrogen sorption of magnesium hydrides. The heat of formation of MgH2–Ti was enhanced compared with that of MgH2. The bonding between magnesium and hydrogen was weakened, while a stronger interaction between titanium and hydrogen exists if titanium is in solution of the magnesium hydride.