Predicting cerium + H2O cluster formation with simulated and experimental spectroscopy
Topolski, Josey E.
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https://hdl.handle.net/2142/91155
Description
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.
Issue Date
2016-06-23
Keyword(s)
Clusters/Complexes
Abstract
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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.
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