Hesham M. Enshasy

Computational Investigation of Perovskite Hydrides XLiH 3 (X = Fe, Co, Ni) for Solid-State Hydrogen Storage

In this study, three novel perovskite compounds XLiH 3 (X = Fe, Co, Ni) have been investigated for H 2 storage applications. DFT is incorporated to predict the structural, electronic, thermal, mechanical, and optical properties for hydrogen storage applications. The compounds were optimized at every stage of the...