Theoretical Study on Photocatalytic Reduction of CO₂ on Anatase/Rutile Mixed-Phase TiO₂.

ABSTRACT: The construction of anatase/rutile heterojunctions in TiO₂ is an effective way of improving the CO₂ photoreduction activity. Yet, the origin of the superior photocatalytic performance is still unclear. To solve this issue, the band edges between anatase and rutile phases were theoretically determined based on the three-phase atomic model of (112)_A/II/(101)_R, and simultaneously the CO₂ reduction processes were meticulously investigated. Our calculations show that photogenerated holes can move readily from anatase to rutile via the thin intermediated II phase, while photoelectrons flowing in the opposite direction may be impeded due to the electron trapping sites at the II phase. However, the large potential drop across the anatase/rutil

SUBMITTER: Li J 

PROVIDER: S-EPMC11397365 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature