Details

Autor(en) / Beteiligte

• Bazargan, Gloria
• Schweigert, Igor V.
• Gunlycke, Daniel

Titel

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

Ist Teil von

• Surface science, 2022-02, Vol.716, p.121957, Article 121957

Ort / Verlag

Amsterdam: Elsevier B.V

Erscheinungsjahr

2022

Quelle

Access via ScienceDirect (Elsevier)

Beschreibungen/Notizen

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