Vibrational Signatures of Sarin Adsorption on Anatase Surfaces

SURFACE SCIENCE

卷:705

Article

Le, Nam Q.^1,3  Bazargan, Gloria¹  Schweigert, Igor, V²  Gunlycke, Daniel² 

[1] US Naval Res Lab, NRC Res Associate, Washington, DC 20375 USA

[2] US Naval Res Lab, Code 6189, Washington, DC 20375 USA

[3] Johns Hopkins Appl Phys Lab, Laurel, MD 20723 USA

关键词: Chemical warfare agents;    Oxides;    Adsorption;    Vibrational spectra;    Density functional theory;   

DOI  :  10.1016/j.susc.2020.121765

来源: Elsevier

【 摘 要 】

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.

【 授权许可】

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