Examination of oxygen vacancy formation in Mn-doped CeO2 (111) using DFT+U and the hybrid functional HSE06
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...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 29(2013), 32 vom: 13. Aug., Seite 10120-31 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2013
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article Research Support, U.S. Gov't, Non-P.H.S. Cerium 30K4522N6T Manganese 42Z2K6ZL8P ceric oxide 619G5K328Y Oxygen S88TT14065 |
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