Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide

•Adsorption of nerve agent VX on anatase is quantified by density functional theory.•VX adsorption on the clean and hydroxylated (101) surfaces is via the O=P site.•VX adsorption is stronger on the clean than on the hydroxylated (101) surface.•Dative bonding drives VX/(101) adsorption on the clean surface.•Hydrogen bonding drives VX/(101) adsorption on the hydroxylated surface.