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

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 inter...

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Bibliographic Details
Published inACS omega Vol. 5; no. 40; pp. 25819 - 25823
Main Authors Pazoki, Meysam, Larsson, Ernst Dennis, Kullgren, Jolla
Format Journal Article
LanguageEnglish
Published American Chemical Society 13.10.2020
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Summary: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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ISSN:2470-1343
2470-1343
DOI:10.1021/acsomega.0c03117