Oxygen vacancy formation in CeO2 and Ce1−xZrxO2 solid solutions: electron localization, electrostatic potential and structural relaxation

Ceria Foam with Atomically Thin Single-Crystal Walls

(2012) Jun Xing et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Communication: Improving the density functional theory+U description of CeO2 by including the contribution of the O 2p electrons

(2012) José J. Plata et al.   JOURNAL OF CHEMICAL PHYSICS

A self-consistent DFT + DMFT scheme in the projector augmented wave method: applications to cerium, Ce2O3and Pu2O3with the Hubbard I solver and comparison to DFT +U

(2012) B Amadon   JOURNAL OF PHYSICS-CONDENSED MATTER

Jahn-Teller effect in the phonon properties of defective SrTiO3from first principles

(2012) Robert Evarestov et al.   PHYSICAL REVIEW B

Charge Redistribution Mechanisms of Ceria Reduction

(2012) O. Hellman et al.   PHYSICAL REVIEW LETTERS

A density functional theory study of small Au nanoparticles at CeO2 surfaces

(2011) Wen-Jun Zhu et al.   CATALYSIS TODAY

Exchange between sub-surface and surface oxygen vacancies on CeO2(111): a new surface diffusion mechanism

(2011) Hui-Ying Li et al.   CHEMICAL COMMUNICATIONS

New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): A density functional theory and kinetic study

(2011) Ying Chen et al.   FARADAY DISCUSSIONS

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

(2011) Suzanne Lutfalla et al.   Journal of Chemical Theory and Computation

Evidence of Coulomb correction and spin–orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study

(2011) Mohammed Benali Kanoun et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global?

(2011) Zhenpeng Hu et al.   Journal of Physical Chemistry C

Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce3+ Sites

(2011) Gloria Preda et al.   Journal of Physical Chemistry C

Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Microscopy and Density-Functional Theory

(2011) Jan-Frederik Jerratsch et al.   PHYSICAL REVIEW LETTERS

Charge localization in Co-doped ceria with oxygen vacancies

(2011) G.E. Murgida et al.   SOLID STATE COMMUNICATIONS

A DFT+U study of structure and reducibility of CenO2n−x (n⩽4, 0⩽x⩽n) nanoclusters

(2011) Donghai Mei et al.   Computational and Theoretical Chemistry

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

(2010) Annapaola Migani et al.   CHEMICAL COMMUNICATIONS

Formation of Ce3+ at the cerium dioxide (110) surface by doping

(2010) Michael Nolan   CHEMICAL PHYSICS LETTERS

Role of hydroxyl groups for the O2 adsorption on CeO2 surface: A DFT+U study

(2010) Hui-Lung Chen et al.   CHEMICAL PHYSICS LETTERS

Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces

(2010) Michael Nolan   CHEMICAL PHYSICS LETTERS

Origin of doping effects on the oxygen storage capacity of Ce1−xMxO2 (M=Fe, Ru, Os, Sm, Pu)

(2010) Hui-Lung Chen et al.   CHEMICAL PHYSICS LETTERS

B3LYP calculations of cerium oxides

(2010) Jolla Kullgren et al.   JOURNAL OF CHEMICAL PHYSICS

Oxygen vacancy formation and migration in Ce1−xZrxO2 catalyst: A DFT+U calculation

(2010) Hsin-Tsung Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale

(2010) Annapaola Migani et al.   JOURNAL OF MATERIALS CHEMISTRY

Charge distribution near bulk oxygen vacancies in cerium oxides

(2010) E Shoko et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of κ-Ce2Zr2O8

(2009) Hai-Feng Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Surface anion vacancies on ceria: Quantum modelling of mutual interactions and oxygen adsorption

(2009) José C. Conesa   CATALYSIS TODAY

First-principles study of bulk and surface oxygen vacancies in SrTiO3 crystal

(2009) V. E. Alexandrov et al.   EUROPEAN PHYSICAL JOURNAL B

Identifying the O2diffusion and reduction mechanisms on CeO2electrolyte in solid oxide fuel cells: A DFT + U study

(2009) Hsin-Tsung Chen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Origin of Support Effects on the Reactivity of a Ceria Cluster

(2009) Lei Cheng et al.   Journal of Physical Chemistry C

Anchoring Sites for Initial Au Nucleation on CeO2{111}: O Vacancy versus Ce Vacancy

(2009) Changjun Zhang et al.   Journal of Physical Chemistry C

A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation

(2009) Hai-Feng Wang et al.   Journal of Physical Chemistry C

A GGA+Ustudy of the reduction of ceria surfaces and their partial reoxidation through NO2adsorption

(2009) Natasha M. Galea et al.   MOLECULAR SIMULATION

Oxygen vacancy clusters on ceria: Decisive role of ceriumfelectrons

(2009) Changjun Zhang et al.   PHYSICAL REVIEW B

Multiple configurations of the two excess4felectrons on defectiveCeO2(111): Origin and implications

(2009) Hui-Ying Li et al.   PHYSICAL REVIEW B

Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization onCeO2(111)

(2009) M. Verónica Ganduglia-Pirovano et al.   PHYSICAL REVIEW LETTERS

Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts

(2008) Hans-Joachim Freund et al.   CHEMICAL SOCIETY REVIEWS

Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements

(2008) Gianfranco Pacchioni   JOURNAL OF CHEMICAL PHYSICS

Atomic and Electronic Structure of Cerium Oxide Stepped Model Surfaces

(2008) María M. Branda et al.   Journal of Physical Chemistry C

Density functional studies of model cerium oxide nanoparticles

(2008) Christoph Loschen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Examining the redox and formate mechanisms for water–gas shift reaction on Au/CeO2 using density functional theory

(2008) Ying Chen et al.   SURFACE SCIENCE

Vacancy formation and CO adsorption on gold-doped ceria surfaces

(2008) Michael Nolan et al.   SURFACE SCIENCE

The electronic and reduction properties of Ce0.75Zr0.25O2(110)

(2007) Zongxian Yang et al.   CHEMICAL PHYSICS LETTERS

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

(2007) Ariana Beste et al.   SURFACE SCIENCE