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Herein, we have investigated the CO 2 reduction paths on the (101) anatase TiO 2 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 CO 2 H and therefore a key bottleneck is the reduction of CO 2 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.

Density Functional Tight Binding Theory Approach for the CO2 Reduction Reaction Paths on Anatase TiO2 Surfaces

Density Functional Tight Binding Theory Approach for the CO₂ Reduction Reaction Paths on Anatase TiO₂ Surfaces