A Systematic Study on Bond Activation Energies of NO, N2, and O2 on Hexamers of Eight Transition Metals

Catalytic bond activation pathways of diatomic molecules on small metal clusters have been studied by density functional theory calculations. The focus of this study is dissociation of NO, N2, and O2 on hexamers of eight transition metals (Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au). For all the 24 cases, t...

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Bibliographic Details
Published in:ChemCatChem 2019-02, Vol.11 (4), p.1346-1353
Main Authors: Ichino, Tomoya, Takagi, Makito, Maeda, Satoshi
Format: Article
Language:English
Subjects:
Adsorption
BEP relation
Bond activation
Catalysis
Catalytic activity
Chemical bonds
Copper
Density functional theory
Diatomic molecules
Gold
Iridium
Metal cluster catalyst
Metal clusters
Metastable isomer
Nickel
Palladium
Platinum
Regression analysis
Silver
Transition metals
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Summary:Catalytic bond activation pathways of diatomic molecules on small metal clusters have been studied by density functional theory calculations. The focus of this study is dissociation of NO, N2, and O2 on hexamers of eight transition metals (Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au). For all the 24 cases, the lowest energy structures at the molecular‐adsorption state, bond dissociation transition state (TS), and dissociative‐adsorption state were identified by a systematic procedure. At TS of 20 cases, the transition metal hexamer moiety took a different shape from bare transition metal hexamers. The results support the importance of metastable cluster structures in catalytic activity, recently proposed in several catalytic systems. Furthermore, using the obtained dataset, a simple linear regression analysis was made to explore the applicability of the Brønsted‐Evans‐Polanyi principle to flexible metal cluster catalysts. Get into shape! The lowest TS was identified for bond activation of three molecules on eight metal hexamers. In 20 cases out of the 24, the metal cluster moiety at the lowest TS took a different shape from the bare metal hexamer. The results emphasize importance of metastable cluster structures in cluster catalysis.
ISSN:1867-3880
1867-3899
DOI:10.1002/cctc.201801595