Reply to “Comment on `Structure and dynamics of liquid water on rutile TiO2(110)' ”

Abstract

The water-TiO${}_{2}$(110) interface is as important as it is controversial. In our recent density functional theory (DFT) study [Liu et al., Phys. Rev. B 82, 161415 (2010)], we showed (with several different exchange-correlation functionals) that water does not dissociate on the perfect TiO${}_{2}$(110) surface when care is taken to avoid artifacts resulting from the simulation cell used. Here, we report additional DFT-based molecular dynamics results that further support this view. We also briefly discuss some of the challenges involved in obtaining molecular-level understanding of the water-TiO${}_{2}$(110) interface. These are challenges that we, Wesolowski and co-workers, and many others have faced, challenges which have served to make this such an interesting and controversial system.