Water dissociation at the water-rutile TiO₂(110) interface from ab initio-based deep neural network simulations.

ABSTRACT: The interaction of water with TiO₂ surfaces is of crucial importance in various scientific fields and applications, from photocatalysis for hydrogen production and the photooxidation of organic pollutants to self-cleaning surfaces and bio-medical devices. In particular, the equilibrium fraction of water dissociation at the TiO₂-water interface has a critical role in the surface chemistry of TiO₂, but is difficult to determine both experimentally and computationally. Among TiO₂ surfaces, rutile TiO₂(110) is of special interest as the most abundant surface of TiO₂'s stable rutile phase. While surface-science studies have provided detailed information on the interaction of rutile TiO₂(110) with gas-phase water, much

SUBMITTER: Wen B 

PROVIDER: S-EPMC9926290 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature