Related Experiment Video
Updated: Jun 28, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Single-molecule nanocatalysis reveals heterogeneous reaction pathways and catalytic dynamics
Weilin Xu1, Jason S Kong, Yun-Ting E Yeh
1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA.
Abstract:
Nanoparticles are important catalysts for many chemical transformations. However, owing to their structural dispersions, heterogeneous distribution of surface sites and surface restructuring dynamics, nanoparticles are intrinsically heterogeneous and challenging to characterize in ensemble measurements. Using a single-nanoparticle single-turnover approach, we study the redox catalysis of individual colloidal Au nanoparticles in solution, using single-molecule detection of fluorogenic reactions. We find that for product generation, all Au nanoparticles follow a Langmuir-Hinshelwood mechanism but with heterogeneous reactivity; and for product dissociation, three nanoparticle subpopulations are present that show heterogeneous reactivity between multiple dissociation pathways with distinct kinetics. Correlation analyses of single-turnover waiting times further reveal activity fluctuations of individual Au nanoparticles, attributable to both catalysis-induced and spontaneous dynamic surface restructuring that occurs at different timescales at the surface catalytic and product docking sites. The results exemplify the power of the single-molecule approach in revealing the interplay of catalysis, heterogeneous reactivity and surface structural dynamics in nanocatalysis.
Related Concept Videos
Heterogeneous Catalysis
Catalysis
Catalysis
Introduction to Mechanisms of Enzyme Catalysis
Introduction to Mechanisms of Enzyme Catalysis
Reaction Mechanisms
For instance, the decomposition of ozone appears to follow a mechanism with two steps:

