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
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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 fi... ...
