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This research aims to explore the dynamics of sulfur vacancies in MoS2 and their implications for catalytic activity.

February 19, 2026SmallOpen Access

Large‐Scale Cooperative Sulfur Vacancy Dynamics in Two‐Dimensional Mos 2 From Machine Learning Interatomic Potentials

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Nanosecond-scale simulations reveal cooperative vacancy transport mechanisms in MoS2, suggesting new insights for catalytic applications.

This research aims to explore the dynamics of sulfur vacancies in MoS2 and their implications for catalytic activity.
Conducted nanosecond-scale molecular dynamics simulations
Utilized machine learning interatomic potentials for accurate modeling
Analyzed vacancy incorporation into clusters of varying sizes
Compared two MLIP frameworks for effectiveness in simulations
Identified key mechanisms of cooperative vacancy transport in MoS2
Explained experimentally observed irradiation-induced vacancy patterns
Noted formation of line defects spanning tens of nanometers
Showed differences in results between the two MLIP frameworks used

Flötotto et al. (2026) studied this question.

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