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Varying oxygen coverage on Cu55 and its effect on CO oxidation.
1Computational Physics Laboratory, Tampere University, P.O. Box 692, FI-33014 Tampere, Finland.
Physical Chemistry Chemical Physics : PCCP
|May 21, 2019
Summary
Spin-polarized density functional theory investigated oxygen adsorption on copper clusters. Oxygen dissociation and movement into the cluster interior were observed, with minimal impact on CO oxidation activity regardless of support.
Area of Science:
- Computational Chemistry
- Materials Science
- Surface Science
Background:
- Copper clusters are crucial in catalysis.
- Understanding oxygen adsorption is key to oxidation reactions.
- Support interactions influence catalytic activity.
Purpose of the Study:
- Investigate oxygen adsorption on Cu55 clusters.
- Determine the effects of oxidation on cluster structure and dynamics.
- Study the influence of gamma-alumina support on cluster behavior.
- Analyze CO oxidation reaction barriers on oxidized clusters and supported clusters.
Main Methods:
- Spin-polarized Density Functional Theory (DFT) calculations.
- Sequential O2 addition and site screening for optimal structures.
- DFT molecular dynamics simulations at 300 K.
- Analysis of cluster-support interactions on gamma-Al2O3(100).
Main Results:
- O2 molecules readily dissociate on Cu55, with oxygen atoms moving into the cluster interior.
- DFT molecular dynamics confirmed O2 instability and oxygen atom mobility.
- CO oxidation reaction barriers showed insensitivity to oxygen coverage.
- A slight increase in catalytic activity was observed with increasing surface oxygen atoms.
Conclusions:
- Copper cluster oxidation leads to mobile oxygen species.
- Support interactions with gamma-alumina do not significantly alter CO oxidation barriers.
- Catalytic activity in CO oxidation is minimally affected by oxygen coverage on Cu55 clusters.
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