> home > highlights > mat8
Modelling of industrial catalytic processes - From CO2 to Methanol by QM/MM Embedding

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

• The nature of the interaction of Cu with the catalytically important (0001)-Zn and (000-1)-O surfaces of ZnO ?
• The oxidation state of the active copper sites (0, +1, +2) ?
• The surface morphology of the catalytically active copper clusters involved - 111, 110 or 110-like?

From reactants to intermediates to products

• structure, spectra (vibrational) & energetics

Unresolved questions:

• The nature of the interaction of Cu with the catalytically important (0001)-Zn and (000-1)-O surfaces of ZnO ?
• The oxidation state of the active copper sites (0, +1, +2) ?
• The surface morphology of the catalytically active copper clusters involved - 111, 110 or 110-like?