Multiscale Modeling Reveals Poisoning Mechanisms of MgO-Supported Au Clusters in CO Oxidation

Nano Letters ◽  
2012 ◽  
Vol 12 (7) ◽  
pp. 3621-3626 ◽  
Author(s):  
Michail Stamatakis ◽  
Matthew A. Christiansen ◽  
Dionisios G. Vlachos ◽  
Giannis Mpourmpakis
Keyword(s):  
Co Oxidation ◽  
Multiscale Modeling ◽  
Au Clusters

Mechanistic interpretation of CO oxidation turnover rates on supported Au clusters

2012 ◽  
Vol 285 (1) ◽  
pp. 92-102 ◽  
Author(s):  
Manuel Ojeda ◽  
Bi-Zeng Zhan ◽  
Enrique Iglesia
Keyword(s):  
Co Oxidation ◽  
Turnover Rates ◽  
Au Clusters

scholarly journals Size-dependent dynamic structures of supported gold nanoparticles in CO oxidation reaction condition

2018 ◽  
Vol 115 (30) ◽  
pp. 7700-7705 ◽  
Author(s):  
Yang He ◽  
Jin-Cheng Liu ◽  
Langli Luo ◽  
Yang-Gang Wang ◽  
Junfa Zhu ◽  
...  
Keyword(s):  
Co Oxidation ◽  
Oxidation Reaction ◽  
Au Nanoparticles ◽  
Working Condition ◽  
Ab Initio Molecular Dynamics ◽  
Present Observation ◽  
Size Dependent ◽  
Reaction Condition ◽  
Au Clusters ◽  
Co Oxidation Reaction

Gold (Au) catalysts exhibit a significant size effect, but its origin has been puzzling for a long time. It is generally believed that supported Au clusters are more or less rigid in working condition, which inevitably leads to the general speculation that the active sites are immobile. Here, by using atomic resolution in situ environmental transmission electron microscopy, we report size-dependent structure dynamics of single Au nanoparticles on ceria (CeO2) in CO oxidation reaction condition at room temperature. While large Au nanoparticles remain rigid in the catalytic working condition, ultrasmall Au clusters lose their intrinsic structures and become disordered, featuring vigorous structural rearrangements and formation of dynamic low-coordinated atoms on surface. Ab initio molecular-dynamics simulations reveal that the interaction between ultrasmall Au cluster and CO molecules leads to the dynamic structural responses, demonstrating that the shape of the catalytic particle under the working condition may totally differ from the shape under the static condition. The present observation provides insight on the origin of superior catalytic properties of ultrasmall gold clusters.

scholarly journals Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2

ACS Catalysis ◽  
2018 ◽  
Vol 8 (6) ◽  
pp. 5002-5016 ◽  
Author(s):  
Jonathan E. Sutton ◽  
Juan M. Lorenzi ◽  
Jaron T. Krogel ◽  
Qingang Xiong ◽  
Sreekanth Pannala ◽  
...  
Keyword(s):  
Co Oxidation ◽  
Multiscale Modeling ◽  
Catalytic Co Oxidation

scholarly journals Catalysis at the sub-nanoscale: complex CO oxidation chemistry on a few Au atoms

2015 ◽  
Vol 5 (1) ◽  
pp. 134-141 ◽  
Author(s):  
Nima Nikbin ◽  
Natalie Austin ◽  
Dionisios G. Vlachos ◽  
Michail Stamatakis ◽  
Giannis Mpourmpakis
Keyword(s):  
Co Oxidation ◽  
Magic Number ◽  
Multiscale Simulations ◽  
Catalytic Behavior ◽  
Au Clusters ◽  
Oxidation Chemistry

Multiscale simulations elucidate the experimentally observed “magic number” CO oxidation catalytic behavior of sub-nanoscale Au clusters.

Catalytic CO Oxidation on Unreconstructed Cu(110) by Reactive As-Adsorbed Oxygen Atoms below 230 K

1996 ◽  
Vol 100 (3) ◽  
pp. 1048-1054 ◽  
Author(s):  
Tsuyoshi Sueyoshi ◽  
Takehiko Sasaki ◽  
Yasuhiro Iwasawa
Keyword(s):  
Co Oxidation ◽  
Adsorbed Oxygen ◽  
Catalytic Co Oxidation ◽  
Oxygen Atoms
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