First principles study to investigate physical properties of MgXH3(X=Cr,Cu) hydrides for hydrogen storage applications
Fatima R. Bakar A. Quader A. Tahir M.A. Ali I. Ibraheem A.A.
15 October 2025Elsevier Ltd
Materials Chemistry and Physics
2025#344
The transition metal hydrides have shown great potential for hydrogen storage applications in recent times. This study investigates the structural, mechanical, thermodynamic and hydrogen storage properties of lead-free hydrides, MgXH3(X=Cr,Cu). The structure is optimized and stability of these materials has been verified. The band structures and density of states calculated with Perdew Burke Ernzerhof-Generalized Gradient Approximation (PBE) and Perdew Burke Ernzerhof-Generalized Gradient Approximation with Hubbard correction (PBE+U) showed that MgCrH3 and MgCuH3 are metallic in nature. The Hubbard parameter U=4 eV for Cr and U=5.5 eV for Cu is used. MgCrH3 has greater value of elastic moduli than MgCuH3. The Poisson ratio, Pugh ratio and Cauchy pressure anticipated the ductile nature of MgCrH3. The thermodynamic parameters like Debye temperature, thermal expansion coefficient, and Gibbs free energy are calculated against different temperature and pressure ranges. MgCrH3 and MgCuH3 have the gravimetric hydrogen storage capacity of 3.67% and 3.22%, respectively.
Band structures , Elastic moduli , Hubbard , Hydrides , Hydrogen storage , Thermodynamic properties
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Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, 54000, Pakistan
Department of Materials Engineering, School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou, 310018, China
Institute of Physics, The Islamia University of Bahawalpur, Bahawalpur, 63100, Pakistan
School of Digital Technologies, Narxoz University, Almaty, Kazakhstan
Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia
Centre of Excellence in Solid State Physics
Department of Materials Engineering
Institute of Physics
School of Digital Technologies
Department of Physics
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