The Site‐Assembly Determines Catalytic Activity of Nanoparticles
Artikel i vetenskaplig tidskrift, 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

site-assembly

nanoparticles

kinetics

heterogeneous catalysis

Författare

Mikkel Jørgensen

Chalmers, Fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Angewandte Chemie - International Edition

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

Vol. 57 18 5086-5089

Länk mellan katalytisk aktivitet och kvantmekaniska beräkningar

Vetenskapsrådet (VR), 2017-01-01 -- 2020-12-31.

Styrkeområden

Nanovetenskap och nanoteknik

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Materialkemi

Teoretisk kemi

Organisk kemi

DOI

10.1002/anie.201802113

Mer information

Senast uppdaterat

2018-07-04