Computational Investigation of CO Adsorption and Oxidation on Iron-Modified Cerium Oxide
Hsin-Tsung Chen,Jee-Gong Chang +1 more
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The mechanisms for the oxidation of CO catalyzed by Fe-modified CeO2 surfaces have been investigated using periodic density functional theory calculations corrected for the on-site Coulomb interaction by a Hubbard term (DFT + U) as discussed by the authors.Abstract:
The mechanisms for the oxidation of CO catalyzed by Fe-modified CeO2 surfaces have been investigated using periodic density functional theory calculations corrected for the on-site Coulomb interaction by a Hubbard term (DFT + U). The following findings were made: (i) Fe is stable both as an adsorbed atom, Feδ+ (δ < 2), on the surface and as a dopant, Fe3+, in the surface region. (ii) The Fe dopant facilitates oxygen vacancy formation, whereas Fe adatoms might suppress oxygen vacancy formation. (iii) In addition to physisorbed CO as on the clean surface, physisorbed CO2 and chemisorbed CO (carbonate, CO32–) species are observed on the Fe-doped CeO2(111) surface. Vibrational frequency calculations were carried to characterize these species. (iv) CeO2(111) containing positively charged Fe ions, either as supported isolated Feδ+ adatoms [or small Fexδ+ (x = 2–5) clusters] or as substitutional Fe3+ ions, was found to catalyze the conversion of CO to CO2. Incorporating Fe3+ ions into the ceria lattice as substi...read more
Citations
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Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment.
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Chemistry of Lewis Acid–Base Pairs on Oxide Surfaces
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Periodic trends of oxygen vacancy formation and C-H bond activation over transition metal-doped CeO2 (111) surfaces
TL;DR: In this article, the electronic and structural effects of transition metal dopants (groups IV-XII) in the CeO 2 (1.1) surface were examined. And the optimal M/CeO 2 dopant for methane conversion to CO or CO 2 followed a volcano relationship with oxygen vacancy formation.
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First-Principles Study of CO Adsorption and Oxidation on Ru-Doped CeO2(111) Surface
TL;DR: In this paper, the interaction and mechanism for CO oxidation on a Ru-modified CeO2 surface have been investigated by using periodic density functional theory calculations corrected with the on-site Coulomb interaction via a Hubbard term (DFT + U).
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