Abstract
Herein we report a theoretical study of the adsorption of the organophosphate nerve agent sarin (GB) on anatase titanium dioxide. From the results of density functional theory (DFT) calculations, we explore changes in the GB vibrational spectrum upon adsorption to the anatase (101) and (001) surfaces. Two vibrational modes with strong signatures in the infrared (IR) spectrum of GB are of interest, the P=O and P-O-C stretches. The frequency of the IR band corresponding to the P=O stretch red-shifts upon adsorption, consistent with published experimental data. Moreover, we find that the frequency of the less well-characterized P-O-C stretch blue-shifts upon adsorption. We show that the magnitudes of both IR band frequency shifts correlate with the strength of GB adsorption to anatase, and offer new considerations for the interpretation of experimental spectra.
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