CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO₂(110) Surface.

ABSTRACT: Polarons play a major role in determining the chemical properties of transition-metal oxides. Recent experiments show that adsorbates can attract inner polarons to surface sites. These findings require an atomistic understanding of the adsorbate influence on polaron dynamics and lifetime. We consider reduced rutile TiO₂(110) with an oxygen vacancy as a prototypical surface and a CO molecule as a classic probe and perform ab initio adiabatic molecular dynamics, time-domain density functional theory, and nonadiabatic molecular dynamics simulations. The simulations show that subsurface polarons have little influence on CO adsorption and CO can desorb easily. On the contrary, surface polarons strongly enhance CO adsorption. At the same time, the adsorbed CO attracts polarons

SUBMITTER: Cheng C 

PROVIDER: S-EPMC8790733 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature