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Updated: Dec 5, 2025
The Effect of Interfacial Chemical Bonding in TiO2-SiO2 Composites on Their Photocatalytic NOx Abatement Performance
Published on: July 4, 2017
Density Functional Tight Binding Theory Approach for the CO2 Reduction Reaction Paths on Anatase TiO2 Surfaces
Meysam Pazoki1, Ernst Dennis Larsson1, Jolla Kullgren1
1Department of Chemistry-Ångström Laboratory, Structural Chemistry, Uppsala University, Box 538, SE 75120 Uppsala, Sweden.
Abstract:
Herein, we have investigated the CO2 reduction paths on the (101) anatase TiO2 surface using an approach based on the density functional tight binding (DFTB) theory. We analyzed the reaction paths for the conversion of carbon dioxide to methane by performing a large number of calculations with intermediates placed in various orientations and locations at the surface. Our results show that the least stable intermediate is CO2H and therefore a key bottleneck is the reduction of CO2 to formic acid. Hydrogen adsorption is also weak and would also be a limiting factor, unless very high pressures of hydrogen are used. The results from our DFTB approach are in good agreement with the hybrid functional based density functional theory calculations presented in the literature.
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