Investigations for hydrogen storage applications of XPtH3 (X = Cs, Fr) hydrides: A first principles study
Bakar A. Muhammad H. Ahmed M. Kiani M.S. Quader A. Batay S. Ali H.E.
1 March 2025Elsevier B.V.
Chemical Physics
2025#591
In this work, the first principles calculations are performed to study the elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of metal hydrides XPtH3 (X = Cs, Fr). The optimized lattice constant of CsPtH3 (4.004 Å) is slightly smaller than that of FrPtH3 (4.016 Å). The gravimetric hydrogen storage capacity, C wt%, for CsPtH3 and FrPtH3 is 0.91% and 0.71%, respectively. The calculated elastic constants, bulk modulus, shear modulus and Youngs modulus indicate that CsPtH3 is more harder, stronger and stiffer than FrPtH3. The Cauchy pressure and shear constant confirmed the covalent bonding nature and mechanical stability of XPtH3 (X = Cs, Fr). The band structures and density of states unveiled the metallic nature of both hydrides. Different thermodynamic parameters are investigated under pressure and temperature variation. FrPtH3 showed greater gravimetric hydrogen storage capacity and superior mechanical properties anticipating it is potential for hydrogen storage applications.
DFT , Gravimetric hydrogen storage , Mechanical properties , Metal hydrides , Thermodynamic parameters
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Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, 54000, Pakistan
of Natural Science and Technology, Kanazawa University, Kakuma-machi, Ishikawa, Kanazawa, 920-1192, Japan
Department of Physics, School of Sciences and Humanities, Nazarbayev University, Astana, 010000, Kazakhstan
Institute of Physics, The Islamia University of Bahawalpur, 63100, Pakistan
Department of Intelligent Systems and Cybersecurity, Astana IT University, Astana, 010000, Kazakhstan
Department of physics, College of Science, King Khalid University, Abha, 61413, Saudi Arabia
Centre of Excellence in Solid State Physics
of Natural Science and Technology
Department of Physics
Institute of Physics
Department of Intelligent Systems and Cybersecurity
Department of physics
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