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.

在本文中，我们利用密度泛函理论（DFT）计算探索了LiMF ₃ （三氟化锂金属）材料作为电极候选材料的潜力。我们研究了它们的结构、电化学和电学特性，并将它们相互比较，并以某种方式与最流行的锂电极材料进行比较。这种材料的结构特性很有趣，因为它们的3D框架和扩散通道的开放性，导致锂通过结构轻松扩散。我们发现LiMnF ₃在LiMF ₃材料中具有最好的性能，具有高结构稳定性（Li离子提取后晶格的耐久性）、低带隙、合适的电池电压和高倍率能力。 LiMnF ₃由于其环境和毒性优势而特别有利。此后，LiCoF ₃显示出适当的性能。我们还讨论了其他LiMF ₃材料的优缺点，即LiNiF ₃、LiVF ₃和LiFeF ₃，它们也是重要的电极。对于 M = Co、Fe、Ni、Mn 和 V，材料的电压估计分别为 2、2.6、2.6、3.4 和 3.1 V。这项研究对LiMF ₃材料进行了全面评估，并表明它们是有前途的锂离子电池电极候选材料。本文为这些有前途的插层电极材料的未来研究开辟了新的前景。