Journal
TOPICS IN CATALYSIS
Volume 62, Issue 7-11, Pages 660-668Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-019-01145-6
Keywords
Heterogeneous catalysis; Nanoparticles; Strain; Scaling relations; Density functional theory; Kinetic Monte Carlo
Categories
Funding
- Chalmers Excellence Initiative Nano
- Swedish Research Council [2016-05234]
- Swedish Energy Agency
- AB Volvo
- ECAPS AB
- Johnson Matthey AB
- Preem AB
- Scania CV AB
- Umicore AG Co. KG
- Volvo Car Corporation AB
- C3SE (Goteborg) via a SNIC grant
- Swedish Research Council [2016-05234] Funding Source: Swedish Research Council
- Vinnova [2016-05234] Funding Source: Vinnova
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Adsorption and reaction energies on metal surfaces are known to depend sensitively on strain. How such effects influence catalytic reactions over nanoparticles is, however, largely unexplored. Here we investigate the effect of strain on the catalytic performance of CO oxidation over Pt nanoparticles using scaling relations kinetic Monte Carlo simulations. The catalytic activities are compared with the corresponding results for Pt(111). We find that a moderate expansive strain yields higher catalytic activities for both nanoparticles and extended surfaces. The strong kinetic couplings between different sites on nanoparticles makes the particles respond non-linearly to strain. This is in contrast with Pt(111), which shows a linear response to strain. The present work demonstrates the possibilities with strain-engineering and highlights the limitation in extrapolating results from extended surfaces to nanoparticles.
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