Adsorption of water on single-walled TiO2 nanotube: A DFT investigation

► DFT investigate on adsorption behavior of water on TiO2NTs. ► Molecular water adsorption is more favorable than dissociative adsorption. ► Adsorption energy of water is not same with the outer surfaces and the inner surfaces of tubes. ► Surface curvature plays different role in water splitting and molecular adsorption on tubes.