Entropy in catalyst dynamics under confinement.

ABSTRACT: Entropy during the dynamic structural evolution of catalysts has a non-trivial influence on chemical reactions. Confinement significantly affects the catalyst dynamics and thus impacts the reactivity. However, a full understanding has not been clearly established. To investigate catalyst dynamics under confinement, we utilize the active learning scheme to effectively train machine learning potentials for computing free energies of catalytic reactions. The scheme enables us to compute the reaction free energies and entropies of O₂ dissociation on Pt clusters with different sizes confined inside a carbon nanotube (CNT) at the timescale of tens of nanoseconds while keeping ab initio accuracy. We observe an entropic effect owing to liquid-to-solid phase transitions of cluster

SUBMITTER: Fan QY 

PROVIDER: S-EPMC11500834 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature