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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 |
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| Authors: | Dr. José A. Rodriguez Dr. Pedro J. Ramírez Gian Giacomo Asara Dr. Francesc Viñes Prof. Jaime Evans Dr. Ping Liu Prof. Josep M. Ricart Prof. Francesc Illas |
| Affiliation: | 1. Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973 (USA);2. Facultad de Ciencias, Universidad Central de Venezuela, Caracas 1020A (Venezuela);3. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C/Marcel?lí Domingo s/n, 43007 Tarragona (Spain);4. Departament de Química Física and IQTCUB, Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona (Spain) |
| Abstract: | Au atoms in contact with TiC(001) undergo significant charge polarization. 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. DFT calculations indicate that the WGS reaction follows an associative mechanism with HOCO as a key intermediate. |
| Keywords: | gold hydrogen production metal– support interactions titanium carbide water– gas shift reaction |