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First-principles studies for CO and O(2) on gold nanocluster
1Department of Physics, Surface Physics Laboratory, and MOE Key Laboratory of Computational Physical Sciences, Fudan University, Shanghai 200433, China.
The Journal of Chemical Physics
|July 2, 2010
Summary
Gold nanocluster Au(55) effectively adsorbs carbon monoxide (CO) and oxygen (O(2)). This nanocluster enhances the CO + O(2) reaction, significantly lowering the energy barrier for CO(2) formation.
Area of Science:
- Computational chemistry
- Materials science
- Surface science
Background:
- Gold nanoclusters are investigated for catalytic applications.
- Understanding molecule-nanoparticle interactions is crucial for catalysis.
Purpose of the Study:
- To investigate the interaction of gold nanocluster Au(55) with CO and O(2).
- To explore the catalytic potential of Au(55) for the CO + O(2) reaction.
Main Methods:
- First-principles calculations were employed.
- Density Functional Theory (DFT) methods were used to model interactions and reactions.
Main Results:
- Adsorption energies for CO on Au(55) range from 0.5-0.7 eV.
- CO and O(2) can be coadsorbed on Au(55).
- Au(55) significantly lowers the reaction barrier for CO + O(2) -> CO(2) + O.
Conclusions:
- Adsorption energy is dependent on nanocluster size and geometry.
- Au(55) demonstrates catalytic activity for CO oxidation.
- The nanocluster facilitates the CO + O(2) reaction with a reduced energy barrier.
