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Istiak Ahmed Ovi

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Open access Sep 2026

First‐Principles Study of Novel A2CaTiH6 (A = Li, Na, K, Rb) Hydrides for Solid‐State Hydrogen Storage Applications

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. · 0 citations
Open access Jul 2026

Effect of Alkali Metals on Physical Properties of Dynamically Stable XHfH3 (X = K, Rb, and Cs) Hydrides for Hydrogen Storage Applications: A Density Functional Theory and Ab Inito Molecular Dynamics Investigation.

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. · 0 citations

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