First-principles studies of the electrochemical properties of a new two-dimensional material Li3CrMnO4

Two-dimensional (2D) materials have been widely used in lithium-ion batteries (LIBs) because of their excellent properties. In this paper, the electrochemical properties of Li₃CrMnO₄, a new 2D material used as cathode material for LIBs, were studied by using the first-principles calculations. The results show that the theoretical capacity of the material is as high as 419 mAh/g, which is a rather superior capacity value, indicating that the study of Li₃CrMnO₄ material has important practical significance. The voltage platform, structure evolution, and charge compensation mechanism of the material in the delithiation process are discussed. The calculation results suggest that the transition metal ions in the material have good chemical activity, capable of fulfilling the charge compensation for complete delithiation. In the whole process of Li extraction, the material has good structural stability and can maintain the layered structure. The maximum charging voltage of the material is 4.26 V. However, the delithiation process reveals multiple voltage platforms, and the stability of the operating voltage is relatively poor.