Unlocking the power of lithium trifluoride, LiMF₃ (M = Mn, Co, Fe, Ni, and V), materials through DFT: a paradigm shift in electrode candidates for high-performance Li-ion batteries

In this paper, we explore the potential of LiMF₃ (Lithium Metal Trifluoride) materials as electrode candidates by using density functional theory (DFT) calculations. We investigate their structural, electrochemical, and electrical properties and compare them with each other and some way with the most popular Li electrode materials. The structural properties of this kind of materials are interesting due to their 3D framework and somehow their openness of the diffusion channels, causing facile Li diffusion through the structure. We find that LiMnF₃ has the best properties among the LiMF₃ materials, with high structural stability (endurance of the lattice after Li ion extraction), low band-gap, suitable cell voltage, and high electrical rate-capability. LiMnF₃ is especially favorable due to its environmental and toxicity advantages. After that, LiCoF₃ shows appropriate properties. We also discuss the advantages and disadvantages of the other LiMF₃ materials, namely LiNiF₃, LiVF₃, and LiFeF₃, which they are also considerable electrodes. The voltage of the materials estimated to be 2, 2.6, 2.6, 3.4, and 3.1 V for M = Co, Fe, Ni, Mn, and V, respectively. This study provides a comprehensive evaluation of LiMF₃ materials and suggests that they are promising candidates as Li-ion battery electrodes. This paper opens a new landscape for future investigations about these promising intercalation electrode materials.