Ab initio insight into the physical properties of MgXH3 (X = Co, Cu, Ni) lead-free perovskite for hydrogen storage application

• Main Authors: Rehman Z., Rehman M.A., Rehman B., Sikiru S., Qureshi S., Ali E.M., Awais M., Amjad M., Iqbal I., Rafique A., Bibi S.
• Other Authors: 57225362130
• Format: Article
• Published: Springer 2024
• Subjects: DFT; Elastic constants; Electronic structure; Hydrogen storage; Perovskite hydrides; Calcium Compounds; Hydrogen; Oxides; Thermodynamics; calcium derivative; hydrogen; oxide; perovskite; thermodynamics

Renewable energy systems are vital for a sustainable future, where solid-state hydrogen storage can play a crucial role. Perovskite hydride materials have attracted the scientific community for hydrogen storage applications. The current work focuses on the theoretical study using density functional...