The Site‐Assembly Determines Catalytic Activity of Nanoparticles
Journal article, 2018

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.


density functional calculations



heterogeneous catalysis


Mikkel Jørgensen

Chalmers, Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Henrik Grönbeck

Competence Centre for Catalysis (KCK)

Chalmers, Physics, Chemical Physics

Angewandte Chemie - International Edition

1433-7851 (ISSN) 1521-3773 (eISSN)

Vol. 57 18 5086-5089

Catalytic activity from first principles

Swedish Research Council (VR), 2017-01-01 -- 2020-12-31.

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)


C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Materials Chemistry

Theoretical Chemistry

Organic Chemistry



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