학술논문
Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction.
Document Type
Article
Author
Source
Subject
*METAL catalysts
*POLARIZATION (Electrochemistry)
*WATER gas shift reactions
*CHEMICAL bonds
*DENSITY functional theory
*TITANIUM chlorides
*REACTIVITY (Chemistry)
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Language
ISSN
0044-8249
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. [ABSTRACT FROM AUTHOR]