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

Key Points

• 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.