Impact of surface vacancies on the dynamics of metal atoms on reducible oxides: An enhanced sampling study with machine-learned potentials for Pt 1 /TiO 2 | Synapse
February 5, 2026Journal of Materials Chemistry A2 citations
Impact of surface vacancies on the dynamics of metal atoms on reducible oxides: An enhanced sampling study with machine-learned potentials for Pt 1 /TiO 2
The study aims to understand how surface vacancies influence the movement and behavior of metal atoms on reducible oxides like TiO2.
Utilized enhanced sampling techniques to observe dynamics of metal atoms.
Employed machine-learned potentials for accurate modeling of interactions.
Analyzed the effects of surface vacancies on metal atom trapping and mobility.
Demonstrated that surface vacancies significantly trap metal atoms, altering their dynamics.
Showed that the presence of vacancies leads to increased mobility of certain metal atoms on TiO2.
Quantified the relationship between vacancy density and metal atom dynamics outcomes.
Abstract
Surface vacancies play an important role in the chemistry of reducible oxides such as TiO 2 . It has been shown through experiments and quantum chemistry calculations that surface vacancies can trap...