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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1021/la401747n
|2 doi
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|a pubmed24n0763.xml
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|a eng
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|a Krcha, Matthew D
|e verfasserin
|4 aut
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| 245 |
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|a Examination of oxygen vacancy formation in Mn-doped CeO2 (111) using DFT+U and the hybrid functional HSE06
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|c 2013
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 20.02.2014
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|a Date Revised 13.08.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a MnO(x)-CeO(x) mixed oxide systems exhibit interesting sulfur adsorption capacities and catalytic activity. We examined the electronic structure of Mn-doped fluorite CeO2 bulk solid and surface using density functional theory (DFT) with the Hubbard U term or the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. We specifically evaluate the reducibility and formation energies of Mn-doped CeO2 surfaces. The use of a U value on the d-states of Mn is examined, and a value of 4 eV is chosen based upon results from DFT+U calculations on bulk MnO(x),1 XANES characterization of oxidation states in calcined and reduced Mn-doped CeO2, and comparison with HSE06 hybrid functional results. Electronic structure impacts of the U inclusion are discussed. The concentration and orientation of Mn atoms doped into the surface of CeO2 have a great influence on the reducibility of the surface. Based upon formation energies, Mn will not favor doping into the surface of CeO2 in a fully oxidized system (Mn(4+)). Under reducing environments, Mn will dope into the surface with oxygen vacancies present (Mn(3+) and Mn(2+)). The first oxygen vacancy is not likely catalytically important in fluorite MnO(x)-CeO(x) systems as formation of the fully oxidized surface is not stable. A greater degree of reduction would occur during a catalyzed redox reaction
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|a Journal Article
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a Cerium
|2 NLM
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|a 30K4522N6T
|2 NLM
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|a Manganese
|2 NLM
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|a ceric oxide
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|a Oxygen
|2 NLM
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|a S88TT14065
|2 NLM
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1 |
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|a Janik, Michael J
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 29(2013), 32 vom: 13. Aug., Seite 10120-31
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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| 773 |
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|g volume:29
|g year:2013
|g number:32
|g day:13
|g month:08
|g pages:10120-31
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|u http://dx.doi.org/10.1021/la401747n
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