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

We quantify the adsorption of organophosphate venomous agent X (VX) on clean and hydroxylated (101) surfaces anatase titanium dioxide (TiO2) with density functional theory (DFT) calculations. Our results show that surface occurs through VX phosphoryl oxygen (OP) site involves formation a Ti···OP dative bond. Steric effects inhibit nitrogen sulfur sites by Ti···N Ti···S bonds. On surface, similarly proceeds but entails surface–adsorbate hydrogen Additionally, weak non-covalent interactions between hydroxyl groups adsorbate’s atoms stabilize VX/(101) complexes formed these secondary sites. The energies are –19.4 –11.3 kcal mol?1 surfaces, respectively.