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Selective Acetylene Hydrogenation over Single-Atom Alloy Nanoparticles by Kinetic Monte Carlo
Mikkel Jørgensen1, Henrik Grönbeck1
1Department of Physics and Competence Centre for Catalysis , Chalmers University of Technology , 412 96 Göteborg , Sweden.
Journal of the American Chemical Society
|May 8, 2019
Summary
Single-atom alloys, specifically palladium embedded in copper, significantly boost catalyst selectivity for acetylene hydrogenation. Nanoparticle design should prioritize (111) facets over edge sites for optimal ethylene production.
Area of Science:
- Materials Science
- Catalysis
- Surface Chemistry
Background:
- Single-atom alloys offer enhanced catalyst selectivity by isolating metal sites within a host metal.
- Nanoparticle catalysts are crucial for industrial applications due to their high surface area.
Purpose of the Study:
- To investigate the selective hydrogenation of acetylene to ethylene using palladium-copper (Pd/Cu) nanoparticles.
- To compare the catalytic performance of Pd/Cu nanoparticles with extended Pd(111) and Pd/Cu(111) surfaces.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- Kinetic Monte Carlo (kMC) simulations were utilized to model reaction mechanisms.
Main Results:
- Embedding palladium (Pd) within copper (Cu) systems substantially improves selectivity.
- The reaction mechanism on nanoparticles differs fundamentally from that on extended surfaces.
- Nanoparticle edge and corner sites were found to decrease selectivity.
Conclusions:
- Pd/Cu single-atom alloys demonstrate superior selectivity in acetylene hydrogenation.
- Catalyst design for selective acetylene hydrogenation should maximize (111) sites relative to edge sites on Pd/Cu nanoparticles.
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