Comment on Parts 1 and 2 of the Series “Electric Double Layer at the Rutile (110) Surface”

We comment on an error in the real part of the Coulombic interaction (evaluated using the Ewald summation) between flexible atoms on a TiO 2 surface, that is, the mutual interaction of flexible bridging and terminal O and H atoms, and the interaction of these atoms with surface Ti and O atoms, which are kept rigid.This contribution to the intermolecular force acting on these atoms was by a factor of r ij smaller compared to the correct value, where r ij is the intermolecular distance.Due to internal dimensionless units, this factor was 0.31-4.0.The code used to produce the results published in refs 1 and 2 and appearing also in ref 3 was affected by this error.The error affects only simulations of the hydroxylated surfaces.The neutral nonhydroxylated surface features flexible bridging O atoms and the negatively charged nonhydroxylated surface features also flexible terminal OH groups; however, the mutual interactions of these groups are limited due to their large interatomic separations, and therefore, the error was negligible on these surfaces.