$CH_2CIF$ Adsorbed on $TiO_2$: Study of the Adsorbate-Substrate Interaction by IR Spectroscopy and DFT Calculations
Year: 2010
Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 2 : pp. 93–102
Abstract
Fourier-transform infrared spectroscopy has been used for the first time to study the adsorption of chlorofluoromethane ($CH_2ClF$) on $TiO_2$ at room temperature. The obtained spectra allow to deduce that the adsorbate-substrate interaction occurs through both the $Cl$ and $F$ atoms of the molecule and the surface Lewis acid site $(Ti^{4+}$) and by means $H$-bonds involving the $CH_2$ group and the surface Lewis basic sites ($O^{2-}$ or OH$^-$). In order to better comprehend these interactions, a periodic quantum-mechanical study at DFT/B3LYP level has been carried out by considering the anatase (101) surface and focusing the attention on the determination of the energetically possible adsorbate-substrate structures. According to the comparison between the experimental and calculated vibrational frequencies, it can be concluded that the molecule can adsorb on the surface both through the $Cl$ atom and an $H$-bond and by means the $F$ atom and two $H$-bonds.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.012610.020910a
Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 2 : pp. 93–102
Published online: 2010-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: chlorofluromethane adsorbate-substrate interaction $TiO_2$ surface infrared spectra quantum-mechanical simulations.