Le, Nam Q. Ekuma, Chinedu E. Dunlap, Brett I. Gunlycke, Daniel First-Principles Calculations of Sarin Adsorption on Anatase Surfaces We report density functional theory calculations investigating the adsorption of the organophosphate nerve agent sarin (GB) on clean (101), (001)-(1 × 4), and (001)-(1 × 1) surfaces of anatase titanium dioxide (TiO<sub>2</sub>). Our calculations show that GB chemisorbs on all three surfaces by the formation of a dative bond between the phosphoryl oxygen and a five-coordinated titanium atom in the surface. The adsorption of GB on the (001)-(1 × 4) and (001)-(1 × 1) surfaces (−45.1 and −34.8 kcal mol<sup>–1</sup>) is substantially stronger than on the (101) surface (−18.2 kcal mol<sup>–1</sup>). This could be a result of reactive surface states observed within the TiO<sub>2</sub> band gap at the (001) surfaces but not the (101) surface. Our calculations show that the GB adsorption passivates these surface states. GB adsorption also breaks a bridging oxygen bond on both (001) surfaces, leading to a titanyl group that is also predicted to occur in adsorption of the simulant dimethyl methylphosphonate (DMMP) on anatase (001). The ordering of the three anatase surfaces by strength of GB adsorption is the same as that predicted for DMMP, while the GB adsorption is predicted to be weaker than DMMP adsorption by 8 kcal mol<sup>–1</sup> on the (001)-(1 × 4) surface and by 3 kcal mol<sup>–1</sup> on the (101) and (001)-(1 × 1) surfaces. simulant dimethyl methylphosphonate;organophosphate nerve agent sarin;calculations show;reactive surface states;five-coordinated titanium atom;anatase titanium dioxide;TiO 2 band gap;GB adsorption passivates;GB adsorption;DMMP 2018-01-09
    https://acs.figshare.com/articles/dataset/First-Principles_Calculations_of_Sarin_Adsorption_on_Anatase_Surfaces/5820990
10.1021/acs.jpcc.7b11509.s001