Adsorbed on : 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 () on at room temperature. The obtained spectra allow to deduce that the adsorbate-substrate interaction occurs through both the and atoms of the molecule and the surface Lewis acid site ) and by means -bonds involving the group and the surface Lewis basic sites ( 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 atom and an -bond and by means the atom and two -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 surface infrared spectra quantum-mechanical simulations.