CO<sub>2</sub> Capture by TiO<sub>2</sub> Anatase
Surfaces: A Combined DFT and FTIR Study
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Abstract
In
this work, by combining FTIR results with periodic DFT calculations,
we highlight the role of different anatase surface sites in the CO<sub>2</sub> adsorption and in the subsequent reactions. It is shown that
CO<sub>2</sub> is mainly adsorbed in linear form at the (101) surface,
while the formation of a variety of surface carbonates is occurring
at the (001) one. The role of coadsorbed water in the formation of
surface bicarbonates is also investigated. All the structures identified
by FTIR spectroscopy were modeled by DFT, and the adsorption geometries
and the energy of formation for the surface species were carefully
analyzed. For the most stable structures we also performed the calculation
of the vibrational frequencies that were compared with the FTIR data
