Exploring the Potential of Lithium Metal Oxyfluoride, LiMOF, Compounds (M = Mn, Fe, Co, and Ni) for Advanced Li-Ion Battery Applications: A Comprehensive Ab Initio Investigation

In this study, we investigate LiMOF (oxyfluoride, M = Mn, Fe, Co, and Ni) via density functional theory calculations as potential electrode material candidates for Li-ion batteries. For the first time, we evaluate their structural, electrical, and electrochemical properties with various proven approaches. Moreover, we compare their properties with each other and with the most relatable in-demand Li electrode materials, e.g., LiCoO2. The structural stability of these materials is remarkable due to their 3D solid framework. We find that LiCoOF represents the highest electrical rate capability and conductivity as well as appropriate cell voltage among considered LiMOF materials. After that, LiFeOF demonstrates the appropriate properties; nonetheless, its high voltage may be its limitation. We also debate the pros and cons of other considered materials, i.e., LiNiOF and LiMnOF, which are also promising electrodes. This paper, using novel approaches for more accurate approximations, evaluates these novel materials’ properties as promising electrodes, paving the way for future studies.