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CO Oxidation at the Interface between Doped CeO2 and Supported Au Nanoclusters
Hyun You Kim1, Graeme Henkelman1
1Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712-0165, United States.
The Journal of Physical Chemistry Letters
|August 22, 2015
Summary
Doping ceria supports with various elements enhances CO oxidation by gold nanoclusters. This doping lowers energy barriers, making modified supports promising for optimizing gold-based oxidation catalysts.
Area of Science:
- Materials Science
- Catalysis
- Computational Chemistry
Background:
- Gold nanoclusters (NCs) are effective oxidation catalysts.
- Ceria (CeO2) is a widely used support material for gold catalysts.
- Understanding support modification is crucial for catalyst optimization.
Purpose of the Study:
- To investigate the effect of doping ceria supports on CO oxidation by Au13 NCs.
- To identify key factors governing the catalytic activity of supported gold nanoclusters.
- To explore the potential of chemically modified supports for enhanced oxidation catalysis.
Main Methods:
- Density Functional Theory plus Hubbard U (DFT+U) calculations were employed.
- Simulations focused on CO oxidation via the Mars-van Krevelen mechanism.
- Calculations analyzed the influence of dopants (Au, Pt, Pd, Ti, Ru, Zr) on CeO2 properties and interface energetics.
Main Results:
- Doping CeO2 supports with Au, Pd, Pt, and Ti significantly reduces the vacancy formation energy.
- Electron donation from Au13 NCs influences the vacancy formation energy of the doped support.
- The vacancy formation energy of the Au13@(X-Ce)O2 interface serves as a descriptor for CO oxidation reactivity.
Conclusions:
- Doping the ceria support accelerates CO oxidation catalyzed by Au13 NCs.
- Chemical modification of the oxide support is a viable strategy for optimizing supported gold catalysts.
- The study provides insights into dopant selection for enhanced oxidation catalysis.
