Surface Modification of Perfect and Hydroxylated TiO₂ Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters.

ABSTRACT: We use first-principles density functional theory calculations to analyze the effect of chromia nanocluster modification on TiO₂ rutile (110) and anatase (101) surfaces, in which both dry/perfect and wet/hydroxylated TiO₂ surfaces are considered. We show that the adsorption of chromia nanoclusters on both surfaces is favorable and results in a reduction of the energy gap due to a valence band upshift. A simple model of the photoexcited state confirms this red shift and shows that photoexcited electrons and holes will localize on the chromia nanocluster. The oxidation states of the cations show that Ti³⁺, Cr⁴⁺, and Cr²⁺ (with no Cr⁶⁺) can be present. To probe potential reactivity, the energy of oxygen vacancy formation is sho

SUBMITTER: Fronzi M 

PROVIDER: S-EPMC6645235 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature