Identification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol Catalyst: Advances in the Design, Synthesis, and Characterization of Heterogeneous Catalysts (Dedicated to Professor Sir John Meurig Thomas on the occasion of his 70th Birthday)

Authors: French S.A.¹; Sokol A.A.²; Bromley S.T.³; Catlow C.R.A.²; Sherwood P.⁴

Source: Topics in Catalysis, Volume 24, Numbers 1-4, 200310 , pp. 161-172(12)

Publisher: Springer

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Abstract:

In this paper, we review a series of hybrid QM/MM studies performed on the methanol synthesis catalyst. This work has required development of a new embedded cluster approach suitable for polar surfaces of ionic oxides, which has been implemented in the computer code ChemShell. Five themes have been pursued: simulation of polar oxide surfaces of ZnO; their hydrogenation; adsorption of reactants, intermediates and products on active sites; characterization of active sites by their spectroscopic signature; investigation of metal-support interactions and modeling of the formation and oxidation of supported nanoclusters.

Keywords: methanol synthesis; embedding; hybrid QM/MM model; zinc oxide; polar surfaces; nanoclusters

Document Type: Research article

Affiliations: 1: Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, UK., Email: sam@ri.ac.uk 2: Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, UK 3: Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, UK. Current address: Laboratory of Applied Organic Chemistry and Catalysis, DelftChemTech, Delft University of Technology, Julianalaan 4: CLRC Daresbury Laboratory, Warrington WA4 4AD, UK

Publication date: 2003-01-01