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- Title
Energetics of the Water-Gas-Shift Reaction on the Active Sites of the Industrially Used Cu/ZnO/AlO Catalyst.
- Authors
Studt, Felix; Behrens, Malte; Abild-Pedersen, Frank
- Abstract
The energy profile for the water-gas-shift reaction has been calculated on the active sites of the industrially used Cu/ZnO/AlO catalyst using the BEEF-vdW functional. Our theoretical results suggest that both active site motifs, a copper (211) step as well as a zinc decorated step, are equally active for the water-gas-shift reaction. We find that the splitting of water into surface OH* and H* constitutes the rate-limiting step and that the reaction proceeds through the carboxyl mechanism. Our findings also suggest that mixed copper-zinc step sites are most likely to exhibit superior activity. Graphical Abstract: [Figure not available: see fulltext.]
- Subjects
WATER gas shift reactions; BINDING sites; COPPER catalysts; ZINC oxide; ALUMINUM oxide; CARBOXYL group
- Publication
Catalysis Letters, 2014, Vol 144, Issue 11, p1973
- ISSN
1011-372X
- Publication type
Article
- DOI
10.1007/s10562-014-1363-9