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09:02
Synthesis of Platinum-nickel Nanowires and Optimization for Oxygen Reduction Performance
Published on: April 27, 2018
Charge redistribution in core-shell nanoparticles to promote oxygen reduction
Wenjie Tang1, Graeme Henkelman
1Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712-0165, USA.
The Journal of Chemical Physics
|May 27, 2009
Summary
Bimetallic core-shell nanoparticles
Area of Science:
- Materials Science
- Catalysis
- Surface Chemistry
Background:
- Bimetallic core-shell nanoparticles offer tunable catalytic properties.
- Understanding nanoscale structure-function relationships is crucial for catalyst design.
Purpose of the Study:
- Investigate oxygen dissociative adsorption on palladium-shelled nanoparticles.
- Correlate nanoparticle structure with catalytic activity for oxygen reduction.
Main Methods:
- Density functional theory (DFT) calculations.
- Energetics of oxygen adsorption on 1 nm Pd-shell nanoparticles with various core metals.
Main Results:
- Oxygen adsorption energetics correlate with the d-band level of surface electrons.
- Noble metal cores decrease Pd-shell activity; reactive cores (Co, Mo) enhance it.
- Surface relaxation and charge redistribution significantly impact d-band center and activity.
Conclusions:
- Core composition critically influences Pd-shell nanoparticle catalytic performance.
- Charge redistribution is key for enhancing oxygen reduction reaction kinetics.
- DFT provides guidelines for designing advanced bimetallic catalysts.
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