Ontology highlight
ABSTRACT:
SUBMITTER: Pazoki M
PROVIDER: S-EPMC7557987 | biostudies-literature | 2020 Oct
REPOSITORIES: biostudies-literature
ACS omega 20200929 40
Herein, we have investigated the CO<sub>2</sub> reduction paths on the (101) anatase TiO<sub>2</sub> 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<sub>2</sub>H and therefore a key bottleneck is the ...[more]