CH₂FBr–TiO₂ interaction: an investigation through infrared spectra and first principles models

Abstract

The interaction between fluorobromomethane (CH₂FBr) and titanium dioxide (TiO₂) at room temperature has been investigated for the first time using Fourier-transform infrared spectroscopy. The obtained spectra show that the adsorption is possible by both the halogens. Moreover, CH₂FBr interacts with TiO₂ by H-bonds also. The first principles simulations on the possible adsorbate–substrate structures confirm that the adsorption can occur by both the F and Br atoms in the presence of one or two H-bonds. The interaction in the absence of H-bond is possible only in the case of Br halogen and it is associated with the lowest binding energy.

Keywords:

• fluorobromomethane
• titanium dioxide
• adsorption
• infrared spectroscopy
• first principles calculations

Acknowledgements

The acknowledge the financial support by PRIN 2007 funds (project: ‘Trasferimenti di energia, carica e molecole in sistemi complessi’). CINECA supercomputer centre is also acknowledged for the allocation of computer resources.