Volume 1, Issue 2
$CH_2CIF$ Adsorbed on $TiO_2$: Study of the Adsorbate-Substrate Interaction by IR Spectroscopy and DFT Calculations

Jessica Scaranto & Santi Giorgianni

J. At. Mol. Sci., 1 (2010), pp. 93-102.

Published online: 2010-01

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  • 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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@Article{JAMS-1-93, author = {}, title = {$CH_2CIF$ Adsorbed on $TiO_2$: Study of the Adsorbate-Substrate Interaction by IR Spectroscopy and DFT Calculations}, journal = {Journal of Atomic and Molecular Sciences}, year = {2010}, volume = {1}, number = {2}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.012610.020910a}, url = {http://global-sci.org/intro/article_detail/jams/8070.html} }
TY - JOUR T1 - $CH_2CIF$ Adsorbed on $TiO_2$: Study of the Adsorbate-Substrate Interaction by IR Spectroscopy and DFT Calculations JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 93 EP - 102 PY - 2010 DA - 2010/01 SN - 1 DO - http://doi.org/10.4208/jams.012610.020910a UR - https://global-sci.org/intro/article_detail/jams/8070.html KW - chlorofluromethane, adsorbate-substrate interaction, $TiO_2$ surface, infrared spectra, quantum-mechanical simulations. AB -

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.

Jessica Scaranto & Santi Giorgianni. (2019). $CH_2CIF$ Adsorbed on $TiO_2$: Study of the Adsorbate-Substrate Interaction by IR Spectroscopy and DFT Calculations. Journal of Atomic and Molecular Sciences. 1 (2). 93-102. doi:10.4208/jams.012610.020910a
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