Structural, electronic, mechanical and dynamical stability properties of LiAH3 (A = Sc, Ti & V) perovskite-type hydrides: A first principle study

文献类型： 外文期刊

第一作者： Siddique, Areeba

作者： Siddique, Areeba;Khalil, Adnan;Tahir, Muhammad Bilal;Hannan, Abdul;Almutairi, Badriah S.;Tahir, Muhammad Bilal;Ahsan, Taswar;Ali, H. Elhosiny;Ali, H. Elhosiny;Alrobei, Hussein;Alzaid, Meshal

作者机构：

关键词： DFT; Ternary hydrides; Stability; Energy carrier; Hydrogen storage; Clean energy

期刊名称：CHEMICAL PHYSICS （ 影响因子：2.3； 五年影响因子：2.0 ）

ISSN： 0301-0104

年卷期： 2023 年 568 卷

页码：

收录情况： SCI

摘要： Hydrogen is becoming a promising and sustainable energy carrier with the advantages of high energy density, abundant resources, possible clean generation and zero emission. Therefore, during recent year's light-weight perovskite materials have become the current focus for hydrogen storage applications. This paper is a compu-tational approach to investigate the structural, electronic, mechanical and dynamical stability of LiAH3 by uti-lizing CASTEP code. The GGA-PBE approximation is used for the calculations of above mentioned properties. The crystal structure of LiAH3 (A = Sc, Ti & V) compounds is found to have a stable cubic geometry with lattice constants 3.89, 3.76, 3.24 angstrom, respectively. Moreover, the metallic nature is confirmed through the electronic analysis. Through Born stability criterion and phonon analysis, these perovskite-type hydrides are found to be mechanically and dynamically stable. Furthermore, these compounds are suitable for long term hydrogen storage as a fuel due to their higher gravimetric ratios noted as 5.7, 5.5, 4.8.wt.% for LiAH3 (A = Sc, Ti & V), respectively.

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