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Modelling of industrial catalytic processes - From CO2 to Methanol by QM/MM Embedding

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BASF 1923 high pressure catalyst
Zinc Oxide / Chromia
300 bar, < 300oC
ICI 1965 low pressure catalyst
Copper Oxide / Zinc Oxide / Alumina
40-110 bar, 200-300oC

Probable Reaction Sequence

G C Chinchen, M S Spencer, K C Waugh and D A Whan, J. Chem. Soc., Faraday Trans., I (1987) 83 2193.

Problems / Goals

Morphology of active site: Cu surface and Cu/ZnO interface

From reactants to intermediates to products

 

Cu (111) surface

 

Cu (110) surface

 

Unresolved questions:

S French, A Sokol, C R A Catlow and P Sherwood

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