Similar results for higher concentrations of Li atoms but the same number of Mo and S sites are shown in Figures . We observe a strong correlation between this sum and the actual DFT energies for Li 1 → 2 (Figure ) and 3 → 4 (Figure ) binding but not for the other two cases. We wondered whether including the electrostatic repulsion from the nearby Mo site and the other already bound lithium sites will improve this correlation. Hence, we have computed the electrostatic energies between the test charge and the partial charges of the nearest S (3), Mo (1) and the Li atom(s) which are on the same face of the MoS2 surface as the test charge as shown in equation xx.