October 11, 2025Open Access

Large-scale cooperative sulfur vacancy dynamics in two-dimensional MoS2 from machine learning interatomic potentials

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Molecular dynamics simulations reveal cooperative sulfur vacancy transport in MoS2, suggesting implications for catalysis and memristive behavior.

Cooperative transport of sulfur vacancies was observed in MoS2 monolayers, enhancing understanding of catalytic properties and memristive behavior.
Key mechanisms in vacancy dynamics include the formation of vacancy clusters and line defects spanning up to tens of nanometers.
Molecular dynamics simulations were conducted using machine learning interatomic potentials, highlighting advancements in the modeling of material behaviors.
Findings point to the potential for improved catalytic activity and memristive applications linked to vacancy dynamics in two-dimensional materials.

Flötotto et al. (2025) studied this question.

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Molecular dynamics simulations reveal cooperative sulfur vacancy transport in MoS2, suggesting implications for catalysis and memristive behavior.