First principles investigations of Lithium based hydrides LiXH 3(X=Al, Ga, In) for hydrogen storage applications
Ahmed M. Bakar A. Orynbassar A. Shynarbek N. Tahir M.A. Shalenov E.O. Ibraheem A.A.
13 January 2025Elsevier Ltd
International Journal of Hydrogen Energy
2025#9825 - 34 pp.
The investigation of hydrogen storage properties of hydride perovskites have been emerged as great research domain in recent times. The current study focuses on the first principles exploration of lithium based hydrides, LiXH 3(X=Al, Ga, In), for hydrogen storage and other physical properties. The structural properties of these hydrides show that the lattice constants of LiAlH 3, LiGaH 3 and LiInH 3 are 3.68, 3.74, and 4.09 Å. respectively. The gravimetric hydrogen storage capacity (C wt%) of LiAlH 3, LiGaH 3 and LiInH 3 is 7.57, 3.66 and 2.37%, respectively. The negative formation energy for these compounds show the stability of these hydrides. The electronic band structures and density of states of under study hydride perovskites validate their metallic nature. The complex dielectric constant, reflectivity and absorption coefficient are investigated to reveal optical response of LiXH 3(X=Al, Ga, In). The significant thermodynamic parameters like Debye temperature, specific heat capacities, entropy and thermal expansion coefficient under the effect of temperature and pressure are elaborated to determine the thermodynamic stability. For better understanding of thermoelectric characteristics of these compounds, thermoelectric parameters under wide range of temperature are also studied. The excellent gravimetric hydrogen storage capacity and volumetric hydrogen storage density of these hydride perovskites make them promising materials for hydrogen storage applications.
First principles study , Gravimetric hydrogen storage capacity , Hydrides , Thermoelectric properties
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Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, 54000, Pakistan
Department of Pedagogy of Natural Sciences, SDU University, Kaskelen, Kazakhstan
School of Digital Technologies, Narxoz University, Almaty, Kazakhstan
Department of General Physics, Satbayev University, Almaty, 050013, Kazakhstan
Physics Department, Faculty of Science, King Khalid University, Abha, P.O. Box 9004, Saudi Arabia
Centre of Excellence in Solid State Physics
Department of Pedagogy of Natural Sciences
School of Digital Technologies
Department of General Physics
Physics Department
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