Physical properties of the XScH3 (X: Ca, and Mg) perovskite hydrides and their hydrogen storage applications

• Main Authors: Masood, M. Kashif, Khan, Wahidullah, Bibi, Shumaila, Kanwal, Anza, Bibi, Shazia, Noor, Gulab, A. Alothman, Asma, Rehman, Javed, Shafiee, Saiful 'Arifin
• Format: Article
• Language: English
• Published: Elsevier Ltd. 2024
• Subjects: QD Chemistry
• Online Access: http://irep.iium.edu.my/112249/3/112249_Physical%20properties%20of%20the%20XScH3.pdf; http://irep.iium.edu.my/112249/; https://www.sciencedirect.com/science/article/abs/pii/S0022369724002336?via%3Dihub; https://doi.org/10.1016/j.jpcs.2024.112098
• Institution: Universiti Islam Antarabangsa Malaysia

We conducted a comprehensive investigation into the structural, mechanical, electronic, magnetic, thermodynamic, optical, and hydrogen storage properties of the novel XScH3 (X: Ca and Mg) perovskite hydrides by using density functional theory (DFT). Our calculations of the cohesive energy and elast...