4.7 Article

DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs

期刊

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 47, 期 9, 页码 6142-6153

出版社

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2021.11.213

关键词

AlH3; Hydrogen storage; DFT; Metal dopant; Hydride stability

资金

  1. Ministry of Education, Science and Technological Development of the Republic of Serbia

向作者/读者索取更多资源

This study investigates the effects of various metal dopants on AlH3 and explores their impact on crystal structure, bonding, and hydrogen desorption energy. The results show promising outcomes for Zr, Ti, and Sc doped hydrides.
AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our attention on an investigation of the effects of various metal dopants in a- and 13-AlH3, to perceive a way of enhancing them. Substitutional incorporation of the metal dopants (Li, Sc, Ti, Cu, Cr, Fe, Nb, Mo, Zn, or Zr) is considered, as well as interstitial doping with Li, Sc, Ti, Cu, and Zr. The density functional theory (DFT) (using GGA-PW91) approach is used to address the crystal structure, bonding, dopant stability, and changes in hydrogen desorption energy. In addition, the kinetics of hydrogen desorption is also considered for several interstitially doped cases, by calculating the stability of native point defects. Promising results are presented for Zr, Ti, and Sc doped hydrides. Doped hydrides, here studied, are considered as n- or p-type semiconducting materials, enabling wider application overcoming hydrogen storage scope. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

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