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

Abstract

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.