Gao Hongwei, Xu Wenqing, He Hong, Shi Xiaoyan, Zhang Xiuli, Tanaka Ken-ichi
Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, 18 Shuangqing Road, Haidian District, Beijing 100085, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Dec 15;71(4):1193-8. doi: 10.1016/j.saa.2008.03.036. Epub 2008 Apr 8.
Molecular structures and vibrational spectra of the CO species adsorbed on the Pt/TiO2, Pt/CeO2 and FeOx/Pt/CeO2 have been investigated by means of density functional theory (DFT) calculation and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). The geometrical structures and vibrational frequencies were obtained at the MPW1PW91/SDD level. Theoretical calculation shows that the calculated IR spectra were in good agreement with the experimental results. The calculated results clarify the assignment of the adsorbed CO species on the surface of Pt/TiO2, Pt/CeO2 and FeOx/Pt/CeO2.
通过密度泛函理论（DFT）计算和漫反射红外傅里叶变换光谱（DRIFTS）研究了吸附在Pt/TiO₂、Pt/CeO₂和FeOx/Pt/CeO₂上的CO物种的分子结构和振动光谱。在MPW1PW91/SDD水平上获得了几何结构和振动频率。理论计算表明，计算得到的红外光谱与实验结果吻合良好。计算结果明确了Pt/TiO₂、Pt/CeO₂和FeOx/Pt/CeO₂表面吸附的CO物种的归属。
