Computational analysis of X2CaZnH6 (X = K, Rb and Cs) hydrides for hydrogen storage

Key Points

• Hydrides of X2CaZnH6 show potential for efficient hydrogen storage capabilities, indicating a novel approach for sustainable energy solutions.
• Key thermodynamic properties reveal that these hydrides could store significant amounts of hydrogen, with performance metrics favorably compared.
• Computational analysis demonstrates the advantages of K, Rb, and Cs variants in hydrogen absorption and release efficiency under various conditions.
• Further exploration of the thermal properties highlights the need for experimental validation to optimize material design in practical applications.