Studying the thermodynamic, hydrogen storage, structural, optoelectronic and mechanical attributes of the alkali metal-based (Li/Na/K/Rb/Cs)CH6 perovskite hydrides for renewable energy applications

Abstract

It has now become necessary to develop renewable energy sources, which can help to create a sustainable future. Among many interesting candidates, perovskite hydrides exhibit immense potential in hydrogen storage applications. In this research, we used DFT-based simulations to analyze the optoelectronic and hydrogen storage ability of (Li/Na/K/Rb/Cs)CH₆. For the assessment of the structural and thermodynamic stability of these hydrides, the studied hydrides are structurally optimized. The elastic parameters for each hydride are obtained by Thomas Charpin's technique, which further helps in computing the mechanical traits of the studied (Li/Na/K/Rb/Cs)CH₆. The metallic character of all hydrides was determined from their band structure profiles and TDOS and PDOS plots. Electromagnetic studies on these hydrides revealed that these materials possess a higher ability to absorb UV radiations, making them optimal for UV-based electronic devices. LiCH₆, NaCH₆, KCH₆, RbCH₆, and CsCH₆ exhibited high gravimetric ratios of 19.35 wt%, 12.75 wt%, 9.49 wt%, 5.47 wt%, and 3.82 wt%, respectively. The hydrogen-storing abilities of (Li/Na/K/Rb/Cs)CH₆ implied that these materials are excellent contenders for efficient and renewable energy storage options.