Abstract
The (110) surface of rutile (-TiO2) in contact with water is one of the most technologically-important and scientifically-investigated interfaces that exists. Liu and coworkers1 (hereafter Liu1) expanded on an excellent review of water-titania interfaces2, by conducting extensive static density functional theory (DFT) and DFT molecular dynamics (DFT-MD) investigations of rutile (110) using a range of cell configurations and DFT functionals. We agree with their DFT calculations of the influence of crystal slab thickness on water sorption energies, but find some of their major conclusions unwarranted or overstated, namely a.) that there is no dissociation of first-layer sorbed water at ~300K; b.) that translational diffusion of water molecules in contact with the surface approaches that of bulk liquid water ; and c.) that second layer water structuring and hydrogen bonding to surface oxygens are weak. We present published evidence not cited by Liu1 that challenge these assertions.
