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

Abstract

MgTiH3 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 MgTiH3 compound. The structural optimizations show that the hydrogen doping results with MgTiH3x (x=3, 6, 8) compounds that are thermodynamically stable. The electronic properties have been studied for MgTiH3 and hydrogen doped MgTiH3x (x=3, 6, 8) compounds. The calculated band structures show that these compounds have metallic character. In addition, the hydrogen storage properties of MgTiH3 and MgTiH3x (x=3, 6, 8) compounds have been investigated and the hydrogen doping to MgTiH3 enhances the hydrogen storage capacity and the hydrogen desorption temperature. This study is the first investigation for hydrogen doping to MgTiH3 perovskite type hydride as known up to date and could be a leading study for the future considerations. © 2019 IEEE.