Identifying promising double perovskite (DPs) hydride materials for efficient hydrogen storage is an important issue for hydrogen-based energy scenarios. Herein, we examine the structural, hydrogen storage, electronic, mechanical, optical, and thermoelectric properties of novel DPs hydrides Rb2CuYH6 and Cs2CuYH6 by usi...
H. A. Alburaih, A. Y. Abid, Sikandar Azam et al.· Journal of Sol-Gel Science a...· 0 citations
This study explores the solid-state hydrogen storage capacity of A2SnH6 (A = Li, Na, K) double perovskite hydrides. The substitution of Li with Na and K leads to an increase in lattice parameters from 7.56 to 7.73 and 7.99 Å. The enthalpy of formation and AIMD computation confirm their thermodynamic and thermal stabili...
Usman Saeed, Ghulam M. Mustafa, N. A. Noor et al.· Scientific Reports· 0 citations
A systematic density functional theory study of hydrogen bonding, cooperative binding, and Grotthuss proton transfer in PVA/CA/H₃PO₄ proton exchange membranes is presented. Twenty-three calculations were performed at the B3LYP-D3BJ/6-31G* level using ORCA 6.1.1, encompassing geometry optimisation, potential energy surf...
