Electronic and electrochemical properties of Li2XO3 (X = Mn, Cr and Fe) cathode materials for lithium-ion batteries: Density functional theory

Li2MnO3 is one of the most promising cathodes utilized for Li-ion battery technology because of the high storage capacity. However, the drawbacks such as low conductivity and oxygen removal reaction make it less attractive than general cathode materials. This work aims to improve these properties of Li2MnO3 cathode material by substituting Mn with Cr and Fe. The spin-polarized density functional theory (DFT+U) is utilized to calculate the electronic and electrochemical properties such as cell volumes, band gaps, density of states, stability voltages, energy barriers against Li+ transfer, oxygen removal reaction in Li2XO3 (X = Mn, Cr and Fe) cathodes. The calculations highlight that type of the transition metals is beneficial for manipulating and improving the electronic and electrochemical properties. Regarding the optimistic trend of the calculations, the scientific scheme is valuable to advise the discovery and design of the Lithiumrich layered transition metal oxides.