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Дата издания
17.07.2025Область исследования
Тип исследования
Аннотация (краткое описание)
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. © 2025 Elsevier LtdDOI
10.1016/j.est.2025.117817Тип публикаций
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