Ab-initio study of the structural, optoelectronic, magnetic, hydrogen storage properties and mechanical behavior of novel combinations of hydride perovskites LiXH3 (X = Cr, Fe, Co, & Zn) for hydrogen storage applications

• Published in: Journal of computational electronics Vol. 20; no. 6; pp. 2284 - 2299
• Main Authors: Hayat, Shafqat, Arif Khalil, R. M., Hussain, Muhammad Iqbal, Rana, A. M., Hussain, Fayyaz
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.12.2021; Springer Nature B.V
• Subjects: Absorptivity; Alternative energy sources; Chromium; Cobalt; Constants; Crystal structure; Density functional theory; Density of states; Elastic properties; Electric vehicles; Electrical Engineering; Energy bands; Energy storage; Engineering; Fuel cells; Hydrides; Hydrogen; Hydrogen storage; Iron; Lattice parameters; Magnetic properties; Mathematical analysis; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mechanical Engineering; Mechanical properties; Melt temperature; Optical and Electronic Materials; Optimization; Optoelectronics; Perovskites; Porous materials; Refractivity; Shear modulus; Theoretical; Zinc; Density of states; Perovskites; Hydrides; Magnetic; DFT
• ISSN: 1569-8025; 1572-8137
• DOI: 10.1007/s10825-021-01807-3

LiXH 3 (X = Cr, Fe, Co, & Zn) hydride type perovskites have been studied by applying density functional theory (DFT), and their structural, optoelectronic, magnetic, hydrogen storage, and mechanical properties have been calculated. The results show that these materials are synthesizable for hydrogen storage applications. The energy band structures as well as total density of states (TDOS) and partial density of states (PDOS) unveil that LiCrH 3 , LiCoH 3 , and LiZnH 3 possess metallic character, while LiFeH 3 exhibits semiconducting behavior. The lattice constants are calculated by applying PBE + GGA functional which are listed as 3.4940, 3.1791, 3.6343, and 3.7132 Å for LiXH 3 (X = Cr, Fe, Co, & Zn), respectively. In order to manage the restriction of PBE + GGA functional, the lattice constants are also calculated by applying hybrid HSE06 functional which are found to be 3.3126, 2.9675, 3.1531, and 3.4018 Å for LiCrH 3 , LiFeH 3 , LiCoH 3, and LiZnH 3 , respectively. The elastic stiffness constants show that these materials are mechanically and elastically stable and are deemed suitable as transportation materials in hydrogen storage devices. Moreover, mechanical parameters such as Poisson coefficient, Cauchy pressure, melting temperature, Young, Bulk, and Shear moduli have been calculated. Dielectric constants, refractive index, optical conductivity, absorptivity, and energy loss function have been determined to seek an optical behavior of the considered perovskites for hydrogen storage applications. The present study is the first theoretical approach to the contribution for future exploration of these materials.