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

Usama Saleem; Shaama Mallikarjun Sharada

doi:10.1039/d5ta09561a

January 1, 2026Journal of Materials Chemistry A

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

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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.

Implication

Simulation study reveals how surface vacancies affect metal atom behavior on TiO2, suggesting new insights for material design.

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...

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Cite This Study

Saleem et al. (2026) studied this question.

synapsesocial.com/papers/698434b4f1d9ada3c1fb32cd https://doi.org/10.1039/d5ta09561a

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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

Implication

Abstract

Discussion

Cite This Study

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

Implication

Abstract

Discussion

Cite This Study

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