PH- and Facet-Dependent Surface Chemistry of TiO₂ in Aqueous Environment from First Principles.

ABSTRACT: TiO₂ is a relevant catalytic material, and its chemistry in aqueous environment is a challenging aspect to address. Also, the morphology of TiO₂ particles at the nanoscale is often complex, spanning from faceted to spherical. In this work, we study the pH- and facet-dependent surface chemistry of TiO₂/water interfaces by performing ab initio molecular dynamics simulations with the grand canonical formulation of species in solution. We first determined the acid-base equilibrium constants at the interface, which allows us to estimate the pH at the point of zero charge, an important experimental observable. Then, based on simulated equilibrium constants, we predict the amount of H⁺, OH^-, and adsorbed H₂O species present on the

SUBMITTER: Maleki F 

PROVIDER: S-EPMC9982820 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature