Top Bottom As can be seen in Fig. ) and (d), the density of states (DOS) crosses the Fermi-level, which is marked by zero energy line. This confirms that both monolayers are metallic. In Ti 2 CSO DOS plot (see Fig. )), the Ti-d orbitals significantly dominate near the Fermi-level, while the p orbitals of the all the atoms contribute almost equally. However, the contribution from both Ti-d and C-p states are significant for the DOS of Ti 2 CSSe MXenes (see Fig. ). Since considerable amount of DOS of Ti-d orbitals present near the Fermi-level, we can expect a good metallic-character in both materials, which is important for an excellent electrode material. We calculated the binding energy of the Li atoms at each site based on Eq. 4. Here, E(M 2 CS 2 + nA) is the total energy of a Ti 2 CST MXene, which adsorbs n number of A=Li/Mg ions. E(M 2 CS 2 ) indicates the total energy of bare-MXene, and E(A) is the energy of a Li/Mg atom.