This review provides an insight into the simulation of gold nanoparticles supported on oxide surfaces, with particular emphasis on the applications in heterogeneous catalysis. Some important methodological issues are firstly addressed: the polymorphism of small gold clusters, the difficulty in determining the actual charge state of adsorbed gold atoms, the relevance of long-range dispersion and relativistic effects and the size-effects in modelling Au nanoparticles. Then, the adsorption of Au species on oxides is addressed by comparing bulk oxides to ultrathin oxide films supported on metals. The role of defects as nucleation centres is also discussed. Finally, this review addresses the contribution from computational studies on the mechanisms involving Au-based heterogeneous catalysts in important reactions such as the CO oxidation, the water-gas shift reaction and the CO2 hydrogenation to methanol.

Tosoni, S., Pacchioni, G. (2019). Oxide-Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective. CHEMCATCHEM, 11(1), 73-89 [10.1002/cctc.201801082].

Oxide-Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective

Tosoni, S
;
Pacchioni, G
2019

Abstract

This review provides an insight into the simulation of gold nanoparticles supported on oxide surfaces, with particular emphasis on the applications in heterogeneous catalysis. Some important methodological issues are firstly addressed: the polymorphism of small gold clusters, the difficulty in determining the actual charge state of adsorbed gold atoms, the relevance of long-range dispersion and relativistic effects and the size-effects in modelling Au nanoparticles. Then, the adsorption of Au species on oxides is addressed by comparing bulk oxides to ultrathin oxide films supported on metals. The role of defects as nucleation centres is also discussed. Finally, this review addresses the contribution from computational studies on the mechanisms involving Au-based heterogeneous catalysts in important reactions such as the CO oxidation, the water-gas shift reaction and the CO2 hydrogenation to methanol.
Articolo in rivista - Review Essay
CO oxidation; Computational Chemistry; Gold catalysis; Gold nanoparticles; Metal-oxide interfaces;
CO oxidation; Computational Chemistry; Gold catalysis; Gold nanoparticles; Metal-oxide interfaces
English
2019
11
1
73
89
none
Tosoni, S., Pacchioni, G. (2019). Oxide-Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective. CHEMCATCHEM, 11(1), 73-89 [10.1002/cctc.201801082].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/260124
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