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

Gencer A., Surucu G.

3rd International Symposium on Multidisciplinary Studies and Innovative Technologies, ISMSIT 2019, Ankara, Türkiye, 11 - 13 Ekim 2019 identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Doi Numarası: 10.1109/ismsit.2019.8932785
  • Basıldığı Şehir: Ankara
  • Basıldığı Ülke: Türkiye
  • Anahtar Kelimeler: density functional theory, electronic properties, hydrogen storage, Perovskite type hydride
  • Gazi Üniversitesi Adresli: Hayır

Özet

© 2019 IEEE.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.