Mo2CS2 MXene as a promising anode material for metal ion batteries: A first-principles study

Two-dimensional MXene material is useful as the electrode for metal ion batteries because of its high conductivity and high energy density. In this paper, two-dimensional Mo2CS2 MXene has been predicted to be an ideal anode material for Li+, Na+, K+, Ca2+, and Mg2+ ion batteries by first-principles calculations. It can be found that the Mo2CS2 monolayer has metalloid properties. The calculated results show that Mo2CS2 MXene has low diffusion barrier which are 0.22,0.06,0.05,0.26 and 0.22 eV for Li+, Na+, K+, Ca+ and Mg+ ions, respectively. In addition, the calculated theoretical capacities of Mo2CS2 MXene are 400 mAhg−1 for Li ion, 400 mAhg−1 for Na ion, 200 mAhg−1 for K ion, 400 mAhg−1 for Ca ion and 800 mAhg−1 for Mg ion. Lastly, the average open circuit voltage (OCV) are calculated to be 0.52, 0.45,0.02,0.18 and 0.1 for Li+, Na+, K+, Ca2+ and Mg2+ respectively. Above all, the Mo2CS2 MXene may be a suitable anode material for Li+, Na+, Ca2+ and Mg2+ ion batteries.