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Gold Decoration To Improve Rh-Nanoalloys for CO-Adsorption
Letícia F Basso1, Mirko Vanzan1, Laura Prati2
1Department of Physics, University of Milan, 20133 Milan, Italy.
Summary
This study maps adsorption sites on Rhodium-19 (Rh19) and Rh19-Gold (Au) nanoalloys. Findings show CO adsorption strength on these nanoparticles can be tuned by altering their composition and structure.
Area of Science:
- Materials Science
- Surface Science
- Computational Chemistry
Background:
- Understanding CO adsorption on metal surfaces is crucial for catalysis.
- Rhodium (Rh) and Gold (Au) nanoparticles are important in various catalytic applications.
- The influence of alloy composition and morphology on adsorption properties requires detailed investigation.
Purpose of the Study:
- To accurately map available adsorption sites on Rh19 and Rh19-Au nanoalloys.
- To investigate the CO adsorption properties on these nanoalloys using computational methods.
- To understand how morphology and composition affect CO binding strength.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Utilized the PBE functional with Hubbard correction (PBE+U).
- Selected U values to match experimental CO binding on Rh(111).
Main Results:
- CO adsorption is stabilized at top sites on Rh19 compared to Rh(111).
- CO adsorption strength on AuRh nanoparticles is tunable via morphology and composition.
- Rh sites in nanoalloys bind CO more strongly than in pure Rh(111).
- Presence of Rh enhances CO binding on Au sites significantly compared to Au(111).
Conclusions:
- CO adsorption on Rh-based nanoalloys is influenced by alloy composition and nanoparticle structure.
- Tuning the morphology and composition of AuRh nanoparticles offers a route to control CO adsorption strength for catalytic applications.
