Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements.
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Density functional theory in surface chemistry and catalysis.Role of vacancies, light elements and rare-earth metals doping in CeO2.Oxygen vacancy formation in CeO2 and Ce(1-x)Zr(x)O2 solid solutions: electron localization, electrostatic potential and structural relaxation.New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides.Structure sensitivity of CO oxidation on Co3O4: a DFT study.Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory.Methanol synthesis on ZnO(0001). I. Hydrogen coverage, charge state of oxygen vacancies, and chemical reactivity.Reactivity of metal oxide clusters with hydrogen peroxide and water--a DFT study evaluating the performance of different exchange-correlation functionals.Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces.On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides.Activation of CO2 by supported Cu clusters.Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1-xAxCoO3 and Sm1-xAxCoO3-x/2 (A = Ba2+, Ca2+, Sr2+, and x = 0.25, 0.5) as intermediate temperature SOFC cathodes.Morphological evolution and electronic alteration of ZnO nanomaterials induced by Ni/Fe co-doping.Tailoring the shape of metal ad-particles by doping the oxide support.Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method.Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111).Ab initio thermodynamic evaluation of Pd atom interaction with CeO(2) surfaces.On the role of Ce in CO2 adsorption and activation over lanthanum species.Theoretical study on copper's energetics and magnetism in TiO2 polymorphsDonor defects and small polarons on the TiO2(110) surfaceFirst Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and AdvancesAdsorption properties of trifluoroacetic acid on anatase (101) and (001) surfaces: a density functional theory studyEffects of deposited Pt particles on the reducibility of CeO2(111)Vacancy-vacancy interaction and oxygen diffusion in stabilized cubicZrO2from first principlesRare Earth Doped Ceria: The Complex Connection Between Structure and Properties
P2860
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P2860
Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements.
description
2008 nî lūn-bûn
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2008年の論文
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2008年学术文章
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2008年学术文章
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2008年学术文章
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2008年学术文章
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2008年学术文章
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name
Modeling doped and defective o ...... ethods: room for improvements.
@en
Modeling doped and defective o ...... ethods: room for improvements.
@nl
type
label
Modeling doped and defective o ...... ethods: room for improvements.
@en
Modeling doped and defective o ...... ethods: room for improvements.
@nl
prefLabel
Modeling doped and defective o ...... ethods: room for improvements.
@en
Modeling doped and defective o ...... ethods: room for improvements.
@nl
P2860
P356
P1476
Modeling doped and defective o ...... ethods: room for improvements.
@en
P2860
P304
P356
10.1063/1.2819245
P407
P50
P577
2008-05-01T00:00:00Z