Abstract
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.
Highlights
Heterogeneous catalysts are generally realized as oxidesupported metal nanoparticles, which typically have a distribution in size and shape
We find that a small expansive strain increases the activity for both extended surfaces and nanoparticles, the responses are different
The 5% surface does not peak in the investigated temperature range. These trends can be understood by the fact that expansive strain binds the adsorbates stronger to the surface, whereas compression lowers the binding strength for both CO and O
Summary
Heterogeneous catalysts are generally realized as oxidesupported metal nanoparticles, which typically have a distribution in size and shape. Catalyst performance can be affected by particle strain. Investigating the effects of strain on the catalytic performance of nanoparticles is becoming an increasingly relevant issue as precise measurements and analysis of strain in nanoparticles have been achieved recently [7, 9, 10]. Three-dimensional strain maps have been obtained [11, 12], and strain-engineering has been used to tune catalytic properties in nanoparticles [6, 8, 13, 14]
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