Mechanistic insight on water dissociation on pristine low-index TiO₂ surfaces from machine learning molecular dynamics simulations.

ABSTRACT: Water adsorption and dissociation processes on pristine low-index TiO₂ interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine learning potentials that are simultaneously applicable to various TiO₂ surfaces, based on three density-functional-theory approximations. Here we show the water dissociation free energies on seven pristine TiO₂ surfaces, and predict that anatase (100), anatase (110), rutile (001), and rutile (011) favor water dissociation, anatase (101) and rutile (100) have mostly molecular adsorption, while the simulations of rutile (110) sensitively depend on the slab thickness and molecular adsorption is preferred with thick slabs. Moreover, u

SUBMITTER: Zeng Z 

PROVIDER: S-EPMC10545769 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature