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

Abstract

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.

Authors:
 [1];  [2];  [2];  [3];  [2]
+ Show Author Affiliations
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Interfacial Catalysis; Tsinghua Univ., Beijing (China)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Interfacial Catalysis
  3. Tsinghua Univ., Beijing (China); Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1184290
Report Number(s):
PNNL-SA-106120
Journal ID: ISSN 2041-1723; KC0302010
Grant/Contract Number:  
AC05-76RL01830
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English

Citation Formats

Wang, Yanggang, Mei, Donghai, Glezakou, Vassiliki Alexandra, Li, Jun, and Rousseau, Roger J. Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles. United States: N. p., 2015. Web. doi:10.1038/ncomms7511.
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Wang, Yanggang, Mei, Donghai, Glezakou, Vassiliki Alexandra, Li, Jun, & Rousseau, Roger J. Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles. United States. https://doi.org/10.1038/ncomms7511
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Wang, Yanggang, Mei, Donghai, Glezakou, Vassiliki Alexandra, Li, Jun, and Rousseau, Roger J. Wed . "Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles". United States. https://doi.org/10.1038/ncomms7511. https://www.osti.gov/servlets/purl/1184290.
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@article{osti_1184290,
title = {Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles},
author = {Wang, Yanggang and Mei, Donghai and Glezakou, Vassiliki Alexandra and Li, Jun and Rousseau, Roger J.},
abstractNote = {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.},
doi = {10.1038/ncomms7511},
journal = {Nature Communications},
number = ,
volume = 6,
place = {United States},
year = {Wed Mar 04 00:00:00 EST 2015},
month = {Wed Mar 04 00:00:00 EST 2015}
}
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https://doi.org/10.1038/ncomms7511
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    • Nanoscale, Vol. 11, Issue 8
    • DOI: 10.1039/c8nr09636h

    Ligand-protected atomically precise gold nanoclusters as model catalysts for oxidation reactions
    journal, January 2020

    • Tian, Shubo; Cao, Yitao; Chen, Tiankai
    • Chemical Communications, Vol. 56, Issue 8
    • DOI: 10.1039/c9cc08215h

    Molecule-level graphdiyne coordinated transition metals as a new class of bifunctional electrocatalysts for oxygen reduction and oxygen evolution reactions
    journal, January 2019

    • Feng, Zhen; Li, Renyi; Ma, Yaqiang
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 35
    • DOI: 10.1039/c9cp04068d

    A redox interaction-engaged strategy for multicomponent nanomaterials
    journal, January 2020

    • Wang, Xiao; Song, Shuyan; Zhang, Hongjie
    • Chemical Society Reviews, Vol. 49, Issue 3
    • DOI: 10.1039/c9cs00379g

    Transformations of supported gold nanoparticles observed by in situ electron microscopy
    journal, January 2019

    • Liu, Pei; Wu, Tiantian; Madsen, Jacob
    • Nanoscale, Vol. 11, Issue 24
    • DOI: 10.1039/c9nr02731a

    Ultimate dispersion of metallic and ionic platinum on ceria
    journal, January 2019

    • Tovt, Andrii; Bagolini, Luigi; Dvořák, Filip
    • Journal of Materials Chemistry A, Vol. 7, Issue 21
    • DOI: 10.1039/c9ta00823c

    Synergetic effects of strain engineering and substrate defects on generating highly efficient single-atom catalysts for CO oxidation
    journal, January 2019

    • Zhao, Ke; Zhu, Yandi; Shi, Jinlei
    • Journal of Materials Chemistry A, Vol. 7, Issue 15
    • DOI: 10.1039/c9ta01326a

    Perspective: Size selected clusters for catalysis and electrochemistry
    journal, March 2018

    • Halder, Avik; Curtiss, Larry A.; Fortunelli, Alessandro
    • The Journal of Chemical Physics, Vol. 148, Issue 11
    • DOI: 10.1063/1.5020301

    Monolithic Au/CeO 2 nanorod framework catalyst prepared by dealloying for low-temperature CO oxidation
    journal, January 2018

    Stability investigation of a high number density Pt 1 /Fe 2 O 3 single-atom catalyst under different gas environments by HAADF-STEM
    journal, March 2018

    Theoretical understanding of the stability of single-atom catalysts
    journal, September 2018

    • Liu, Jin-Cheng; Tang, Yan; Wang, Yang-Gang
    • National Science Review, Vol. 5, Issue 5
    • DOI: 10.1093/nsr/nwy094

    Activation of surface lattice oxygen in single-atom Pt/CeO 2 for low-temperature CO oxidation
    journal, December 2017

    Theoretical investigation on the photocatalytic activity of the Au/g-C 3 N 4 monolayer
    journal, March 2017

    • Nie, Guoyan; Li, Peng; Liang, Jin-Xia
    • Journal of Theoretical and Computational Chemistry, Vol. 16, Issue 02
    • DOI: 10.1142/s0219633617500134

    Chemical and Electronic Changes of the CeO2 Support during CO Oxidation on Au/CeO2 Catalysts: Time-Resolved Operando XAS at the Ce LIII Edge
    journal, September 2019

    • Bansmann, Joachim; Abdel-Mageed, Ali M.; Chen, Shilong
    • Catalysts, Vol. 9, Issue 10
    • DOI: 10.3390/catal9100785

    Static Regulation and Dynamic Evolution of Single‐Atom Catalysts in Thermal Catalytic Reactions
    journal, November 2018

    Gas-assisted transformation of gold from fcc to the metastable 4H phase
    journal, January 2020

    Simple size-controlled synthesis of Au nanoparticles and their size-dependent catalytic activity
    journal, March 2018

    Transformations of supported gold nanoparticles observed by in situ electron microscopy
    conference, March 2021

    Hydroformylation of Olefins by a Rhodium Single-Atom Catalyst with Activity Comparable to RhCl(PPh 3 ) 3
    journal, November 2016

    Transformations of Supported Gold Nanoparticles Observed by In Situ Electron Microscopy
    journal, July 2020

    The Multifaceted Reactivity of Single-Atom Heterogeneous Catalysts
    text, January 2018

    Optimum Particle Size for Gold-Catalyzed CO Oxidation
    journal, March 2018

    • Liu, Jin-Xun; Filot, Ivo A. W.; Su, Yaqiong
    • The Journal of Physical Chemistry C, Vol. 122, Issue 15
    • DOI: 10.1021/acs.jpcc.7b12711

    Tuning selectivity of electrochemical reactions by atomically dispersed platinum catalyst
    journal, March 2016

    • Choi, Chang Hyuck; Kim, Minho; Kwon, Han Chang
    • Nature Communications, Vol. 7, Issue 1
    • DOI: 10.1038/ncomms10922

    Thermally stable single atom Pt/m-Al2O3 for selective hydrogenation and CO oxidation
    journal, July 2017

    • Zhang, Zailei; Zhu, Yihan; Asakura, Hiroyuki
    • Nature Communications, Vol. 8, Issue 1
    • DOI: 10.1038/ncomms16100

    Remarkable active-site dependent H2O promoting effect in CO oxidation
    journal, August 2019

    Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation
    journal, November 2019

    Simple size-controlled synthesis of Au nanoparticles and their size-dependent catalytic activity
    journal, March 2018

    An element through the looking glass: exploring the Au–C, Au–H and Au–O energy landscape
    journal, January 2015

    • Roşca, Dragoş-Adrian; Wright, Joseph A.; Bochmann, Manfred
    • Dalton Transactions, Vol. 44, Issue 48
    • DOI: 10.1039/c5dt03930d
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