Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles

Wang, Yanggang; Mei, Donghai; Glezakou, Vassiliki Alexandra; Li, Jun; Rousseau, Roger J.

doi:10.1038/ncomms7511

Title: Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles

Journal Article · Wed Mar 04 00:00:00 EST 2015 · Nature Communications

DOI:https://doi.org/10.1038/ncomms7511· OSTI ID:1184290

Wang, Yanggang ^[1]; Mei, Donghai ^[2]; Glezakou, Vassiliki Alexandra ^[2]; Li, Jun ^[3]; Rousseau, Roger J. ^[2]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Interfacial Catalysis; Tsinghua Univ., Beijing (China)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Interfacial Catalysis
Tsinghua Univ., Beijing (China); Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)

Ab initio Molecular Dynamics simulations and static Density Functional Theory calculations have been performed to investigate the reaction mechanism of CO oxidation on Au/CeO₂ catalyst. It is found that under reaction condition CO adsorption significantly labializes the surface atoms of the Au cluster and leads to the formation of isolated Au+-CO species that resides on the support in the vicinity of the Au particle. In this context, we identified a dynamic single-atom catalytic mechanism at the interfacial area for CO oxidation on Au/CeO₂ catalyst, which is a lower energy pathway than that of CO oxidation at the interface with the metal particle. This results from the ability of the single atom site to strongly couple with the redox properties of the support in a synergistic manner thereby lowering the barrier for redox reactions. We find that the single Au+ ion, which only exists under reaction conditions, breaks away from the Au cluster to catalyze CO oxidation and returns to the Au cluster after the catalytic cycle is completed. Generally, our study highlights the importance of the dynamic creation of active sites under reaction conditions and their essential role in a catalytic process.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1184290

Report Number(s):: PNNL-SA-106120; KC0302010

Journal Information:: Nature Communications, Vol. 6; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 388 works

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Chemical and Electronic Changes of the CeO2 Support during CO Oxidation on Au/CeO2 Catalysts: Time-Resolved Operando XAS at the Ce LIII Edge Bansmann, Joachim; Abdel-Mageed, Ali M.; Chen, Shilong Catalysts, Vol. 9, Issue 10 https://doi.org/10.3390/catal9100785	journal	September 2019
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Hydroformylation of Olefins by a Rhodium Single-Atom Catalyst with Activity Comparable to RhCl(PPh ₃ ) ₃ Lang, Rui; Li, Tianbo; Matsumura, Daiju Angewandte Chemie, Vol. 128, Issue 52 https://doi.org/10.1002/ange.201607885	journal	November 2016
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