, where x ′ denotes that one additional Li-atom has been added to the existing supercell. As eluded to earlier, partial charges on the nearest neighbor have been employed to predict favorable binding sites for molecular and bio-molecular cases. In principle, from the simplistic electrostatic perspective, the most favorable Li-ion binding site should be the one which is most negatively charged. See Figure for a representative structure of a lithiated MoS2 surface where an additional Li-ion might bind. For this purpose we plotted the negative sum of the nearest neighbor sulfur charges in Li 1 Mo 16 S 32 against the DFT energies for different configurations of Li 2 Mo 16 S 32 in Figure .