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Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction


Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction

J.A. Rodriguez, P.J. Ramirez, G.G. Asara, F. Viñes, J. Evans, P. Liu, J.M. Ricart, F. Illas

Angew. Chem. Int. Ed., 53 (2014) 11270.

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Energy derived from DFT calculations for the WGS reaction on clean TiC(001) and Au4/TiC(001). TS = transition state.

 

Au atoms in contact with TiC(001) undergo a significant charge polarization. The strong metal–support interactions make Au/TiC(001) an excellent catalyst for the low-temperature water–gas shift (WGS), with turnover frequencies orders of magnitude larger than those observed for conventional metal/oxide catalysts such as Cu/ZnO. DFT calculations indicate that the WGS reaction follows an associative mechanism with HOCO as a key intermediate, showing how the synergy of Au/TiC(001) and the charge polarization is at the hearth of the different catalytic activity of Au/TiC(001) compared to TiC(001).