A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen
(2024)
Journal Article
Kuganathan, N., Dornheim, M., M. Grant, D., & Ling, S. (2024). A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen. Materials Chemistry and Physics, 324, Article 129677. https://doi.org/10.1016/j.matchemphys.2024.129677
The LiBH4+MgH2 system exhibits promising potential for solid-state hydrogen storage, yet the sluggish rehydrogenation of MgB2 poses a significant challenge. In this study, we utilize density functional theory (DFT) simulations to investigate the ener... Read More about A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen.