O-W-301-17 Catalysis at Three-Phase Boundaries: Combined DFT and Dual-Site Microkinetic Study of the Effect of Interfaces on Water-Gas Shift Kinetics

Wednesday, June 17, 2015: 11:40 AM
301-303 (Lawrence Convention Center)
Jeffrey Greeley1, Zhi-Jian Zhao1, Yanran Cui1, W. Nicholas Delgass1, Fabio H. Ribeiro1 and William F. Schneider2, (1)Purdue University, USA, (2)University of Notre Dame, USA.
A combined Density Functional Theory, microkinetic, and experimental study demonstrates that the metal/oxide interface plays an essential role in water-gas shift chemistry where gold nanoparticles are involved.  The interface changes the rate-limiting step from water dissociation to carboxyl formation and significantly reduces the effective activation barrier of the reaction.

Extended Abstracts:

See more of: Nanoparticles in Fundamentals of Catalysis
See more of: Fundamentals of Catalysis
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