Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111).
about
Oxygen vacancy formation in CeO2 and Ce(1-x)Zr(x)O2 solid solutions: electron localization, electrostatic potential and structural relaxation.The absence of a gap state and enhancement of the Mars-van Krevelen reaction on oxygen defective Cu/CeO2 surfaces.Rendering Photoreactivity to Ceria: The Role of Defects.IR spectroscopic investigations of chemical and photochemical reactions on metal oxides: bridging the materials gap.Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT+U Investigation.Theory of gold on ceria.Fast vacancy-mediated oxygen ion incorporation across the ceria-gas electrochemical interface.Determination of the surface structure of CeO2(111) by low-energy electron diffraction.O2 Activation on Ceria Catalysts-The Importance of Substrate Crystallographic Orientation.Reactivity of atomically dispersed Pt(2+) species towards H2: model Pt-CeO2 fuel cell catalyst.Surface electrochemistry of CO2 reduction and CO oxidation on Sm-doped CeO(2-x): coupling between Ce(3+) and carbonate adsorbates.Hydrogen activation, diffusion, and clustering on CeO₂(111): a DFT+U study.Catalytic role of vacancy diffusion in ceria supported atomic gold catalyst.The cubic-to-hexagonal phase transition of cerium oxide particles: dynamics and structure.The effect of Ce ion substituted OMS-2 nanostructure in catalytic activity for benzene oxidation.Mechanistic and microkinetic analysis of CO2 hydrogenation on ceria.Thermodynamic, electronic and structural properties of Cu/CeO2 surfaces and interfaces from first-principles DFT+U calculations.A Linear Scaling Relation for CO Oxidation on CeO2-Supported Pd.Reduction and oxidation of Au adatoms on the CeO2(111) surface - DFT+U versus hybrid functionals.Titration of Ce3+ ions in the CeO2(111) surface by Au adatoms.Understanding CeO2 as a Deacon catalyst by probe molecule adsorption and in situ infrared characterisations.Structures and vibrational spectroscopy of partially reduced gas-phase cerium oxide clusters.Electron localization in defective ceria films: a study with scanning-tunneling microscopy and density-functional theory.Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method.A hybrid density functional theory study of the anion distribution and applied electronic properties of the LaTiO2N semiconductor photocatalyst.First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110).Imaging the active surfaces of cerium dioxide nanoparticles.Mechanism of Mercury Adsorption and Oxidation by Oxygen over the CeO₂ (111) Surface: A DFT Study.Donor defects and small polarons on the TiO2(110) surfaceUnderstanding surface site structures and properties by first principles calculations: an experimental point of view!Nanostructured ceria-based materials: synthesis, properties, and applicationsFirst-principles investigation on redox properties ofM-dopedCeO2(M=Mn,Pr,Sn,Zr)Effects of deposited Pt particles on the reducibility of CeO2(111)On the adsorption and formation of Pt dimers on the CeO2(111) surfaceSupport nanostructure boosts oxygen transfer to catalytically active platinum nanoparticlesExploring Ce[sup 3+]/Ce[sup 4+] cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculationsOn the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO[sub 2](111)Ordering of oxygen vacancies and excess charge localization in bulk ceria: ADFT+UstudyEvidence for Subsurface Ordering of Oxygen Vacancies on the ReducedCeO2(111)Surface Using Density-Functional and Statistical CalculationsIn situ x-ray studies of oxygen surface exchange behavior in thin film La0.6Sr0.4Co0.2Fe0.8O3−δ
P2860
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P2860
Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111).
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
Density-functional calculation ...... electron localization on CeO2
@nl
Density-functional calculation ...... ron localization on CeO2(111).
@en
type
label
Density-functional calculation ...... electron localization on CeO2
@nl
Density-functional calculation ...... ron localization on CeO2(111).
@en
prefLabel
Density-functional calculation ...... electron localization on CeO2
@nl
Density-functional calculation ...... ron localization on CeO2(111).
@en
P2860
P50
P1476
Density-functional calculation ...... tron localization on CeO2(111)
@en
P2860
P304
P356
10.1103/PHYSREVLETT.102.026101
P407
P577
2009-01-13T00:00:00Z