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Updated: Jun 2, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Interfacial Catalysis at Atomic Level
Mi Peng1, Chengyu Li1, Zhaohua Wang1
1Beijing National Laboratory for Molecular Science, New Cornerstone Science Laboratory, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, People's Republic of China.
Abstract:
Heterogeneous catalysts are pivotal to the chemical and energy industries, which are central to a multitude of industrial processes. Large-scale industrial catalytic processes rely on special structures at the nano- or atomic level, where reactions proceed on the so-called active sites of heterogeneous catalysts. The complexity of these catalysts and active sites often lies in the interfacial regions where different components in the catalysts come into contact. Recent advances in synthetic methods, characterization technologies, and reaction kinetics studies have provided atomic-scale insights into these critical interfaces. Achieving atomic precision in interfacial engineering allows for the manipulation of electronic profiles, adsorption patterns, and surface motifs, deepening our understanding of reaction mechanisms at the atomic or molecular level. This mechanistic understanding is indispensable not only for fundamental scientific inquiry but also for the design of the next generation of highly efficient industrial catalysts. This review examines the latest developments in atomic-scale interfacial engineering, covering fundamental concepts, catalyst design, mechanistic insights, and characterization techniques, and shares our perspective on the future trajectory of this dynamic research field.
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