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 - <p style="text-align: justify;">Fourier-transform infrared spectroscopy has been used for 
the first time to study the adsorption of chlorofluoromethane 
($CH_2ClF$) &nbsp;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.</p>