Studying the thermodynamic, hydrogen storage, structural, optoelectronics and mechanical attributes of alkali metal based (Li/Na/K/Rb/Cs)CH 6 perovskite hydrides for renewable energy applications

Abstract

It has now become necessary to create renewable energy sources, which can help create a sustainable future. Among many interesting candidates, perovskite hydrides exhibit immense potential in hydrogen storage purposes. In this research, we used DFT-based simulations to analyze the optoelectronic and hydrogen storage ability of (Li/Na/K/Rb/Cs)CH 6 .For the assessment of the structural and thermos-dynamically stability of these hydrides, the studied hydrides are optimized. The elastic parameters for each hydride are obtained from Thomas Charpin's technique, which further helps in computing the mechanical traits for the studied (Li/Na/K/Rb/Cs)CH 6 . Metallic character is discovered for all hydrides, as depicted by their studied band structure profiles, TDOS and PDOS plots. The electromagnetic interaction with the considered hydrides reveals that these materials possess a higher ability to absorb the UV radiation, making these hydrides optimal for UV-based electronic devices. The high values of the gravimetric ratios for LiCH 6 , NaCH 6 , KCH 6 , RbCH 6 , and CsCH 6 are computed as 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)CH 6 imply that these materials are excellent contenders for efficient and renewable energy storage options.