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Dr. Akhtar Hussain, Dr. Jose Gracia, Dr. Ben E. Nieuwenhuys and Prof. Dr. J. W. (Hans) Niemantsverdriet Explicit Roles of Au and TiO2 in a Bifunctional Au/TiO2 Catalyst for the Water-Gas Shift Reaction: A DFT Study ChemCatChem 5

Version of Record online: 24 MAY 2013 | DOI: 10.1002/cctc.201300105

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Acting shifty with DFT: The water–gas shift reaction is studied by using DFT applied to Au(1 0 0), stepped Au(3 1 0), and TiO2 anatase (0 0 1) surfaces. Neither Au nor TiO2 catalyze the reaction by themselves. Two mechanisms are investigated and compared for CO oxidation on Au in the water–gas shift reaction, both featuring H2O dissociation on the TiO2 surface and diffusion of OH and H to Au surfaces, which is the rate-limiting step.

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