Stochastic dynamics of nanoparticle catalysis: a discrete-state perspective

Recent advancements in single-molecule techniques have allowed researchers to investigate individual nanocatalysts, which exhibit inherent variations in size, shape, and surface properties, leading to unique and time-dependent catalytic behaviors. The heterogeneity in surface facets, defects, and structural dynamics further influences their performance, highlighting the importance of single-particle analysis in catalyst development. Recent theoretical studies using stochastic modeling have provided valuable insights into the microscopic dynamics of nanoparticle catalysis. This review systematically examines the impact of active site heterogeneity on reaction dynamics, the role of dynamic catalytic restructuring in enhancing efficiency, and the emergence of intra-particle catalytic cooperativity through charged hole dynamics. By integrating these theoretical advances, this review offers a comprehensive perspective on the microscopic mechanisms governing nanoparticle catalysis and suggests potential avenues for the rational design and understanding of more effective catalytic systems.