Oxygen Vacancies on Hydrated Anatase (101) Surfaces: Insights from Classical and Ab Initio Molecular Dynamics Simulations.

ABSTRACT: Hydrated anatase (101) titanium dioxide surfaces with oxygen vacancies have been studied using a combination of classical and ab initio molecular dynamics simulations. The reactivity of surface oxygen vacancies was investigated using ab initio calculations, showing that water molecules quickly adsorb to oxygen vacancy sites upon hydration. The oxygen vacancy then quickly reacts with the adsorbed water, forming a protonated bridging oxygen atom at the vacancy site and at a neighboring oxygen bridge. Ab initio simulations also revealed that this occurs via a short-lived hydronium ion intermediate. It was investigated how this reaction affects the structure and dynamics of water near the anatase surface. Classical molecular dynamics simulations of surfaces with and without oxygen vacancies sh

SUBMITTER: Grote F 

PROVIDER: S-EPMC11901595 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature