Related references
Note: Only part of the references are listed.Ceria Foam with Atomically Thin Single-Crystal Walls
Jun Xing et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Communication: Improving the density functional theory plus U description of CeO2 by including the contribution of the O 2p electrons
Jose J. Plata et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
Mohammed Benali Kanoun et al.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2012)
A self-consistent DFT+DMFT scheme in the projector augmented wave method: applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
B. Amadon
JOURNAL OF PHYSICS-CONDENSED MATTER (2012)
Jahn-Teller effect in the phonon properties of defective SrTiO3 from first principles
Robert Evarestov et al.
PHYSICAL REVIEW B (2012)
Charge Redistribution Mechanisms of Ceria Reduction
O. Hellman et al.
PHYSICAL REVIEW LETTERS (2012)
Charge localization in Co-doped ceria with oxygen vacancies
G. E. Murgida et al.
SOLID STATE COMMUNICATIONS (2012)
A DFT plus U study of structure and reducibility of CenO2n-x (n ≤ 4, 0 ≤ x ≤ n) nanoclusters
Donghai Mei et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)
A density functional theory study of small Au nanoparticles at CeO2 surfaces
Wen-Jun Zhu et al.
CATALYSIS TODAY (2011)
Exchange between sub-surface and surface oxygen vacancies on CeO2(111): a new surface diffusion mechanism
Hui-Ying Li et al.
CHEMICAL COMMUNICATIONS (2011)
Origin of doping effects on the oxygen storage capacity of Ce1-xMxO2 (M = Fe, Ru, Os, Sm, Pu)
Hui-Lung Chen et al.
CHEMICAL PHYSICS LETTERS (2011)
New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): A density functional theory and kinetic study
Ying Chen et al.
FARADAY DISCUSSIONS (2011)
Calibration of the DFT/GGA plus U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce
Suzanne Lutfalla et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global?
Zhenpeng Hu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce3+ Sites
Gloria Preda et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Microscopy and Density-Functional Theory
Jan-Frederik Jerratsch et al.
PHYSICAL REVIEW LETTERS (2011)
Greatly facilitated oxygen vacancy formation in ceria nanocrystallites
Annapaola Migani et al.
CHEMICAL COMMUNICATIONS (2010)
Formation of Ce3+ at the cerium dioxide (110) surface by doping
Michael Nolan
CHEMICAL PHYSICS LETTERS (2010)
Role of hydroxyl groups for the O2 adsorption on CeO2 surface: A DFT plus U study
Hui-Lung Chen et al.
CHEMICAL PHYSICS LETTERS (2010)
Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces
Michael Nolan
CHEMICAL PHYSICS LETTERS (2010)
B3LYP calculations of cerium oxides
Jolla Kullgren et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Oxygen vacancy formation and migration in Ce1-xZrxO2 catalyst: A DFT plus U calculation
Hsin-Tsung Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale
Annapaola Migani et al.
JOURNAL OF MATERIALS CHEMISTRY (2010)
Charge distribution near bulk oxygen vacancies in cerium oxides
E. Shoko et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of kappa-Ce2Zr2O8
Hai-Feng Wang et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Surface anion vacancies on ceria: Quantum modelling of mutual interactions and oxygen adsorption
Jose C. Conesa
CATALYSIS TODAY (2009)
First-principles study of bulk and surface oxygen vacancies in SrTiO3 crystal
V. E. Alexandrov et al.
EUROPEAN PHYSICAL JOURNAL B (2009)
Identifying the O2 Diffusion and Reduction Mechanisms on CeO2 Electrolyte in Solid Oxide Fuel Cells: A DFT plus U Study
Hsin-Tsung Chen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Origin of Support Effects on the Reactivity of a Ceria Cluster
Lei Cheng et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Anchoring Sites for Initial Au Nucleation on CeO2{111}: O Vacancy versus Ce Vacancy
Changjun Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation
Hai-Feng Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
A GGA plus U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption
Natasha M. Galea et al.
MOLECULAR SIMULATION (2009)
Oxygen vacancy clusters on ceria: Decisive role of cerium f electrons
Changjun Zhang et al.
PHYSICAL REVIEW B (2009)
Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications
Hui-Ying Li et al.
PHYSICAL REVIEW B (2009)
Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO2(111)
M. Veronica Ganduglia-Pirovano et al.
PHYSICAL REVIEW LETTERS (2009)
The electronic and reduction properties of Ce0.75Zr0.25O2(110)
Zongxlan Yang et al.
CHEMICAL PHYSICS LETTERS (2008)
Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts
Hans-Joachim Freund et al.
CHEMICAL SOCIETY REVIEWS (2008)
Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements
Gianfranco Pacchioni
JOURNAL OF CHEMICAL PHYSICS (2008)
Atomic and Electronic Structure of Cerium Oxide Stepped Model Surfaces
Maria M. Branda et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Density functional studies of model cerium oxide nanoparticles
Christoph Loschen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Examining the redox and formate mechanisms for water-gas shift reaction on Au/CeO2 using density functional theory
Ying Chen et al.
SURFACE SCIENCE (2008)
Vacancy formation and CO adsorption on gold-doped ceria surfaces
Michael Nolan et al.
SURFACE SCIENCE (2008)
Adsorption and dissociation of methanol on the fully oxidized and partially reduced (111) cerium oxide surface: Dependence on the configuration of the cerium 4f electrons
Ariana Beste et al.
SURFACE SCIENCE (2008)
Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria
C. W. M. Castleton et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Periodic models in quantum chemical Simulations of F Centers in crystalline metal oxides
Yuri F. Zhukovskii et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
Evidence of subsurface oxygen vacancy ordering on reduced CeO2(111)
Stefan Torbruegge et al.
PHYSICAL REVIEW LETTERS (2007)
Understanding ceria nanoparticles from first-principles calculations
Christoph Loschen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
M. Veronica Ganduglia-Pirovano et al.
SURFACE SCIENCE REPORTS (2007)
Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations
Min Huang et al.
PHYSICAL REVIEW B (2007)
Redox properties of CeO2-MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations
D. A. Andersson et al.
APPLIED PHYSICS LETTERS (2007)
Modeling of CeO2, Ce2O3, and CeO2-x in the LDA plus U formalism
D. A. Andersson et al.
PHYSICAL REVIEW B (2007)
Catalysis by doped oxides: CO oxidation by AuxCe1-xO2
Vladimir Shapovalov et al.
JOURNAL OF CATALYSIS (2007)
Origin and dynamics of oxygen storage/release in a Pt/ordered CeO2-ZrO2 catalyst studied by time-resolved XAFS analysis
Takashi Yamamoto et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
Hybrid functionals applied to rare-earth oxides: The example of ceria
Juarez L. F. Da Silva et al.
PHYSICAL REVIEW B (2007)
Electronic structure of defect states in hydroxylated and reduced rutile TiO2(110) surfaces
Cristiana Di Valentin et al.
PHYSICAL REVIEW LETTERS (2006)
Characterization of O2-CeO2 interactions using in situ Raman spectroscopy and first-principle calculations
Y. M. Choi et al.
CHEMPHYSCHEM (2006)
Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
P. Jeffrey Hay et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study
Zongxian Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Reducibility of Ce1-xZrxO2:: origin of enhanced oxygen storage capacity
G Dutta et al.
CATALYSIS LETTERS (2006)
Optimization of ionic conductivity in doped ceria
DA Andersson et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
Electronic structure of the CeO2(110) surface oxygen vacancy
B Herschend et al.
SURFACE SCIENCE (2005)
Electronic and atomistic structures of clean and reduced ceria surfaces
S Fabris et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
M Nolan et al.
SURFACE SCIENCE (2005)
Theoretical study of environmental dependence of oxygen vacancy formation in CeO2 -: art. no. 141917
Y Jiang et al.
APPLIED PHYSICS LETTERS (2005)
Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities -: art. no. 064701
Y Jiang et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Electron localization determines defect formation on ceria substrates
F Esch et al.
SCIENCE (2005)
Heterogeneous environmental catalysis -: a gentle art:: CeO2-ZrO2 mixed oxides as a case history
R Di Monte et al.
CATALYSIS TODAY (2005)
Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria
M Nolan et al.
SURFACE SCIENCE (2005)
Taming multiple valency with density functionals: A case study of defective ceria
S Fabris et al.
PHYSICAL REVIEW B (2005)
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
M Cococcioni et al.
PHYSICAL REVIEW B (2005)
Nanosized CeO2-SiO2, CeO2-TiO2, and CeO2-ZrO2 mixed oxides: Influence of supporting oxide on thermal stability and oxygen storage properties of ceria
BM Reddy et al.
CATALYSIS SURVEYS FROM ASIA (2005)
Nanostructured CeO2-ZrO2 mixed oxides
R Di Monte et al.
JOURNAL OF MATERIALS CHEMISTRY (2005)
Atomic and electronic structure of unreduced and reduced CeO2 surfaces:: A first-principles study
ZX Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Renewable hydrogen from ethanol by autothermal reforming
GA Deluga et al.
SCIENCE (2004)
Crystal structure of Ce2Zr2O7 and β-Ce2Zr2O7.5
T Sasaki et al.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN (2004)
First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides
J Carrasco et al.
PHYSICAL REVIEW LETTERS (2004)
Atom-resolved noncontact atomic force microscopic observations of CeO2(111) surfaces with different oxidation states:: Surface structure and behavior of surface oxygen atoms
Y Namai et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Atom-resolved noncontact atomic force microscopic and scanning tunneling microscopic observations of the structure and dynamic behavior of CeO2(111) surfaces
Y Namai et al.
CATALYSIS TODAY (2003)
Active nonmetallic Au and Pt species on ceria-based water-gas shift catalysts
Q Fu et al.
SCIENCE (2003)
Oxygen absorption behavior of Ce2Zr2O7+x and formation of Ce2Zr2O7.5
T Sasaki et al.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN (2003)
Properties of CeO2 and Ce1-xZrxO2 nanoparticles:: X-ray absorption near-edge spectroscopy, density functional, and time-resolved x-ray diffraction studies
JA Rodriguez et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Oxygen storage materials for automotive catalysts: ceria-zirconia solid solutions
M Sugiura
CATALYSIS SURVEYS FROM ASIA (2003)
Quantum origin of the oxygen storage capability of ceria
NV Skorodumova et al.
PHYSICAL REVIEW LETTERS (2002)
X-ray absorption fine structure analysis of local structure of CeO2-ZrO2 mixed oxides with the same composition ratio (Ce/Zr=1)
Y Nagai et al.
CATALYSIS TODAY (2002)
Imaging of surface oxygen atoms and their defect structures on CeO2(111) by noncontact atomic force microscopy
K Fukui et al.
APPLIED SURFACE SCIENCE (2002)
Improvement of oxygen storage capacity of CeO2-ZrO2 solid solution by heat treatment in reducing atmosphere
A Suda et al.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN (2002)
Materials for fuel-cell technologies
BCH Steele et al.
NATURE (2001)
Understanding of enhanced oxygen storage capacity in Ce0.5Zr0.5O2:: The presence of an anharmonic pair distribution function in the Zr-O2 subshell as analyzed by XAFS spectroscopy
S Lemaux et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Crystal structure of metastable K-CeZrO4 phase possessing an ordered arrangement of Ce and Zr ions
H Kishimoto et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2000)
Direct oxidation of hydrocarbons in a solid-oxide fuel cell
SD Park et al.
NATURE (2000)
Share Paper
