ab-initio insights of BeXH3(X=In,Sn,Sb) hydrides for structural, phonon, electronic, thermodynamic and hydrogen storage properties
Bakar A. Muhammad H. Afaq A. Toleubay G.K. Shalenov E.O. Ali H.E.
15 October 2025Elsevier Ltd
Journal of Energy Storage
2025#132
The ab-initio investigations have been performed to comprehensively study the structural, electronic, phonon, thermodynamic and the hydrogen storage properties of Beryllium based cubic hydrides, BeXH3(X=In,Sn,Sb). The structural optimization was performed first to get the properties of the ground state such as lattice constant, bulk modulus, and its pressure derivative for three materials. The lattice constants are found to be 7.499 (a.u.), 7.599 (a.u.) and 7.622 (a.u.) for BeInH3, BeSnH3 and BeSbH3 respectively. The structure is also proved stable from formation energy and phonon calculations. The metallic nature of all hydrides is confirmed from the band structure and density of states. The fermi surfaces are plotted in 3D from the band which cuts the Fermi level. The thermodynamic parameters like specific heat capacities at constant pressure and volume, CP, CV, entropy (S), thermal expansion (α) coefficient, Debye temperature (ΘD), and Grüneisen (γ) parameter have also been investigated for against a range of pressure and temperature. The gravimetric (Cwt%) hydrogen storage capacity, volumetric (ρvol) hydrogen storage density and desorption (Tdes) temperature are also investigated. The Cwt% is, 2.33%, 2.26% and 2.21% for BeInH3, BeSnH3 and BeSbH3 respectively.
ab-initio , Gravimetric hydrogen storage , Hydrides , Phonon , Thermodynamic stability
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School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou, 310018, China
Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, 54000, Pakistan
Department of Materials Science, Nanotechnology and Engineering Physics, Satbayev University, Almaty, 050013, Kazakhstan
Department of General Physics, Satbayev University, Almaty, 050013, Kazakhstan
Department of Physics, College of Science, King Khalid University, Abha, 61413, Saudi Arabia
School of Materials Science and Engineering
Centre of Excellence in Solid State Physics
Department of Materials Science
Department of General Physics
Department of Physics
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