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 POC 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 POC 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.

中文翻译：

---

沙林吸附在锐钛矿表面的振动特征

摘要 本文报道了有机磷神经毒剂沙林 (GB) 对锐钛矿型二氧化钛的吸附的理论研究。根据密度泛函理论 (DFT) 计算的结果，我们探索了吸附到锐钛矿 (101) 和 (001) 表面后 GB 振动谱的变化。在 GB 的红外 (IR) 光谱中具有强特征的两种振动模式是令人感兴趣的，P=O 和 POC 拉伸。对应于 P=O 拉伸红移的红外波段频率在吸附时发生红移，与已发表的实验数据一致。此外，我们发现表征较少的 POC 的频率在吸附时会发生蓝移。我们表明，两个 IR 波段频移的幅度与 GB 对锐钛矿的吸附强度相关，