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Updated: Jun 26, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Visualizing Dynamic Single Atom Catalysis
Edward D Boyes1, Pratibha L Gai2
1The York Nanocentre, Department of Physics, University of York, York, YO10 5DD, UK.
Abstract:
Many industrial chemical processes, including for producing fuels, foods, pharmaceuticals, chemicals and environmental controls, employ heterogeneous solid state catalysts at elevated temperatures in gas or liquid environments. Dynamic reactions at the atomic level play a critical role in catalyst stability and functionality. In situ visualization and analysis of atomic-scale processes in real time under controlled reaction environments can provide important insights into practical frameworks to improve catalytic processes and materials. This review focuses on innovative real time in situ electron microscopy (EM) methods, including recent progress in analytical in situ environmental (scanning) transmission EM (E(STEM), incorporating environmental scanning TEM (ESTEM) and environmental transmission EM (ETEM), with single atom resolution for visualizing and analysing dynamic single atom catalysis under controlled flowing gas reaction environments. ESTEM studies of single atom dynamics of reactions, and of sintering deactivation, contribute to a better-informed understanding of the yield and stability of catalyst operations. Advances in in situ technologies, including gas and liquid sample holders, nanotomography, and higher voltages, as well as challenges and opportunities in tracking reacting atoms, are highlighted. The findings show that the understanding and application of fundamental processes in catalysis can be improved, with valuable economic, environmental, and societal benefits.
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