Effect of Hydrogen Doping to MgTiH3 Perovskite Type Hydride to Enhance Hydrogen Storage Properties

MgTiH
₃
perovskite type hydride has been investigated for the hydrogen doping effect using the first principles calculation with the Vienna Ab-initio Simulation Package. The hydrogen doping positions have been determined and the hydrogen atoms doped to the optimized MgTiH
₃
compound. The structural optimizations show that the hydrogen doping results with MgTiH
_3+x
(x=3, 6, 8) compounds that are thermodynamically stable. The electronic properties have been studied for MgTiH
₃
and hydrogen doped MgTiH
_3+x
(x=3, 6, 8) compounds. The calculated band structures show that these compounds have metallic character. In addition, the hydrogen storage properties of MgTiH
₃
and MgTiH
_3+x
(x=3, 6, 8) compounds have been investigated and the hydrogen doping to MgTiH
₃
enhances the hydrogen storage capacity and the hydrogen desorption temperature. This study is the first investigation for hydrogen doping to MgTiH
₃
perovskite type hydride as known up to date and could be a leading study for the future considerations.