This research presents a comprehensive first‐principles study to explore the potential of novel A2CaTiH6 (A = Li, Na, K, and Rb) perovskite‐type hydrides for hydrogen storage applications. The structural, electronic, mechanical, thermodynamic, and hydrogen‐storage properties were evaluated. Thermodynamic stability is v...
Nur Mohammad Riyad Kawsar, Sharmin Islam, Khalifa Raihan Afif et al.· Energy Science & Enginee...· 0 citations
First-principles and ab initio molecular dynamics (AIMD) simulations were employed to investigate the physical properties and hydrogen storage properties of novel cubic XHfH3 (X = K, Rb, and Cs) perovskite hydrides. To the best of our knowledge, this is the first theoretical study of these compounds. Negative formation...
Istiak Ahmed Ovi, Tasmi Akter, M. S. Ahmad et al.· ChemPhysChem· 0 citations
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