期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 57, 期 18, 页码 5086-5089出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201802113
关键词
density functional calculations; heterogeneous catalysis; kinetics; nanoparticles; site-assembly
资金
- Chalmers Area of Advance Nanoscience and Nanotechnology
- Swedish Research Council [2016-05234]
- Swedish Energy Agency
- AB Volvo
- ECAPS AB
- Haldor Topsoe A/S
- Scania CVAB
- Volvo Car Corporation AB
- Wartsila Finland Oy
- C3SE (Gcteborg) via a SNIC
Heterogeneous catalysts are often designed as metal nanoparticles supported on oxide surfaces. Here, the relation between particle morphology and reaction kinetics is investigated by scaling relation kinetic Monte Carlo simulations using CO oxidation over Pt nanoparticles as a model reaction. We find that different particle morphologies result in vastly different catalytic activities. The activity is strongly affected by kinetic couplings between sites, and a wide site distribution generally enhances the activity. The present study highlights the role of site-assemblies as a concept that, in addition to isolated active sites, can be used to understand catalytic reactions over nanoparticles.
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