We carried out charge transfer and bond length analysis to study the atomic properties' effects on the binding energy. We calculated the average charge transfer of the surface atoms (η), which form bonds with Li/Mg ions. For instance, η = O for S1 site of Ti 2 CSO MXene and η = S for S3 site of the same material. As can be seen in Fig , the magnitudes of Bader charge transfer (∆q η ) of those η atoms are maximum at the sites where binding energy of Li is minimum. The η-Li and η-Mg bond lengths are minimum at the sites which provide the lowest binding energies. Therefore, higher Coulomb interactions exist at the sites with low binding energies. The low binding energy of ions is preferable for electrodes since it prevents forming bulk Li and Mg compounds. Thus, this structure-binding energy relationship shows that ionic-interaction is one of the most important factors behind the stability of the Li/Mg ions adsorbed on the MXenes.