Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations

Yifan Wang; Jake Kalscheur; Ya-Qiong Su; Emiel J. M. Hensen; Dionisios G. Vlachos

doi:10.1038/s41467-021-25752-8

Nature Communications (Sep 2021)

Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations

Yifan Wang,
Jake Kalscheur,
Ya-Qiong Su,
Emiel J. M. Hensen,
Dionisios G. Vlachos

Affiliations

Yifan Wang: Department of Chemical and Biomolecular Engineering, 150 Academy St., University of Delaware, Newark
Jake Kalscheur: Department of Chemical and Biomolecular Engineering, 150 Academy St., University of Delaware, Newark
Ya-Qiong Su: School of Chemistry, Xi’an Key Laboratory of Sustainable Energy Materials Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University
Emiel J. M. Hensen: Laboratory of Inorganic Materials and Catalysis, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology
Dionisios G. Vlachos: Department of Chemical and Biomolecular Engineering, 150 Academy St., University of Delaware, Newark

DOI: https://doi.org/10.1038/s41467-021-25752-8
Journal volume & issue: Vol. 12, no. 1
pp. 1 – 9

Abstract

Read online

Understanding the catalysts’ structure evolution under working conditions is challenging. Here the authors use a multiscale simulation approach and machine learning to study the structures and nucleation of CeO2-supported Pd clusters and single atoms at various catalyst loadings, temperatures, and exposures to CO.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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