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Title:Predicting cerium + H2O cluster formation with simulated and experimental spectroscopy
Author(s):Topolski, Josey E.
Contributor(s):Chick Jarrold, Caroline; Ray, Manisha; Kafader, Jared O.
Abstract:\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.8]{ISMS Abstract Image.eps} \end{wrapfigure} Ceria (CeO$_{2}$) has been established as a good support in heterogeneous catalysts for the water gas shift reaction. This study looks into cerium’s reactivity with water, a water gas shift reagent, and aims to build an understanding of the three reactions which can occur: direct oxidation, -OH abstraction, and H$_{2}$O addition. Through the use of anion photoelectron spectroscopy and density functional theory calculations we have been able to determine that the reactivity is dependent on (1) the oxidation states of the metal centers, (2) the availability of 5d orbitals to form metal oxide bonds, and (3) the presence of electrons in the 6s orbital. The results of this study can be used to inform design of catalytic materials for the water gas shift reaction.
Issue Date:2016-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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