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Novel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO Catalysts

Published online by Cambridge University Press:  21 March 2011

Samuel A. French ,
S. T. Bromley ,
A. A. Sokol ,
C. R. A. Catlow ,
J. Kendrick ,
S. Rogers  and
P. Sherwood
Samuel A. French
Affiliation:
Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, W1X 4BS, UK.
S. T. Bromley
Affiliation:
Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, W1X 4BS, UK.
A. A. Sokol
Affiliation:
Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, W1X 4BS, UK.
C. R. A. Catlow
Affiliation:
Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, W1X 4BS, UK.
J. Kendrick
Affiliation:
Imperial Chemical Industries PLC, Wilton, Teeside, TS90 8JE, UK.
S. Rogers
Affiliation:
Imperial Chemical Industries PLC, Wilton, Teeside, TS90 8JE, UK.
P. Sherwood
Affiliation:
CLRC Daresbury Laboratory, Warrington, WA4 4AD, UK.
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Abstract

A new solid-state embedding approach has been developed which focuses on modelling the surfaces of polar materials. The method is applied to investigate the chemisorption of pre- methanol species on the polar (000-1) surface of zincite (a major phase of zinc oxide having the wurtzite structure). Initial results include the geometries of active sites and adsorbates in different charge states.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA9.3
Copyright
Copyright © Materials Research Society 2001

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References

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