相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria
Julius Koettgen et al.
PHYSICAL REVIEW B (2018)
Oxygen diffusion in ceria doped with rare-earth elements
Johan O. Nilsson et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Ab initio calculation of the attempt frequency of oxygen diffusion in pure and samarium doped ceria
Julius Koettgen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Simulations of doped CeO2 at finite dopant concentrations
John A. Purton et al.
SOLID STATE IONICS (2017)
Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction
John Christopher Bachman et al.
CHEMICAL REVIEWS (2016)
New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships
Anubhav Jain et al.
JOURNAL OF MATERIALS RESEARCH (2016)
Chemical Expansion of Yttrium-Doped Barium Zirconate and Correlation with Proton Concentration and Conductivity
Donglin Han et al.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2016)
Microstructure, Proton Concentration and Proton Conductivity of Barium Zirconate Doped with Ho, Er, Tm and Yb
Donglin Han et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2016)
Ionic conductivity in Sm-doped ceria from first-principles non-equilibrium molecular dynamics
Johan Klarbring et al.
SOLID STATE IONICS (2016)
Coexistence of bipolar and unipolar resistive switching in Al-doped ceria thin films for non-volatile memory applications
Muhammad Ismail et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2015)
Lithium Ion Conductivities of NASICON-type Li1+xAlxTi2-x(PO4)3 Solid Electrolytes Prepared from Amorphous Powder Using a Mechanochemical Method
Hideyuki Morimoto et al.
ELECTROCHEMISTRY (2014)
Ab Initio Calculation of Proton Transport in DyPO4
Isaac M. Markus et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Stretching the energy landscape of oxides-Effects on electrocatalysis and diffusion
Bilge Yildiz
MRS BULLETIN (2014)
A combined DFT plus U and Monte Carlo study on rare earth doped ceria
Steffen Grieshammer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Electrical and microstructural properties of Yb-doped CeO2
B. Matovic et al.
JOURNAL OF ASIAN CERAMIC SOCIETIES (2014)
Transport Properties in the CeO2-x(111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration
Jose J. Plata et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Defects clustering and ordering in di- and trivalently doped ceria
Zhi-Peng Li et al.
MATERIALS RESEARCH BULLETIN (2013)
Entropies of defect formation in ceria from first principles
Steffen Grieshammer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Ab initio calculations on the defect structure of β-Ga2O3
T. Zacherle et al.
PHYSICAL REVIEW B (2013)
Ab initio analysis of the defect structure of ceria
T. Zacherle et al.
PHYSICAL REVIEW B (2013)
Promoted Ceria: A Structural, Catalytic, and Computational Study
Ramzi Farra et al.
ACS CATALYSIS (2013)
A blend of first-principles and kinetic lattice Monte Carlo computation to optimize samarium-doped ceria
Pratik P. Dholabhai et al.
JOURNAL OF MATERIALS SCIENCE (2012)
On the Atomistic Interactions That Direct Ion Conductivity and Defect Segregation in the Bulk and Surface of Samarium-Doped Ceria: A Genetic Algorithm Study
Arif Ismail et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA plus U Approach
Patrick R. L. Keating et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
The effect of processing route on sinterability and electrical properties of nano-sized dysprosium-doped ceria
S. A. Acharya
JOURNAL OF POWER SOURCES (2012)
A Critical Review of Li/Air Batteries
Jake Christensen et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2012)
Predicting the optimal dopant concentration in gadolinium doped ceria: a kinetic lattice Monte Carlo approach
Pratik P. Dholabhai et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2012)
A concerted migration mechanism of mixed oxide ion and electron conduction in reduced ceria studied by first-principles density functional theory
Masanobu Nakayama et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3-δ by electronic-structure theory
Mara Lumeij et al.
SOLID STATE IONICS (2012)
Oxygen ion conductivity of doped ceria: A Kinetic Monte Carlo study
B. O. H. Grope et al.
SOLID STATE IONICS (2012)
Oxygen diffusion in solid oxide fuel cell cathode and electrolyte materials: mechanistic insights from atomistic simulations
Alexander Chroneos et al.
ENERGY & ENVIRONMENTAL SCIENCE (2011)
A Molecular Dynamics Study on the Oxygen Diffusion in Doped Fluorites: The Effect of the Dopant Distribution
A. Tarancon et al.
FUEL CELLS (2011)
Effect of Dy on the properties of Sm-doped ceria electrolyte for IT-SOFCs
Yifeng Zheng et al.
JOURNAL OF ALLOYS AND COMPOUNDS (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)
In search of enhanced electrolyte materials: a case study of doubly doped ceria
Pratik P. Dholabhai et al.
JOURNAL OF MATERIALS CHEMISTRY (2011)
First-principles electronic-structure calculations on the stability and oxygen conductivity in Ba0.5Sr0.5Co0.8Fe0.2O3-delta
Claudia Wessel et al.
JOURNAL OF MEMBRANE SCIENCE (2011)
Kinetic Monte Carlo model of defect transport and irradiation effects in La-doped CeO2
Aaron Oaks et al.
JOURNAL OF NUCLEAR MATERIALS (2011)
Kinetic lattice Monte Carlo model for oxygen vacancy diffusion in praseodymium doped ceria: Applications to materials design
Pratik P. Dholabhai et al.
JOURNAL OF SOLID STATE CHEMISTRY (2011)
Molecular dynamics simulation on ionic conduction process of oxygen in Ce1-xMxO2-x/2
C. W. Huang et al.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY (2011)
A DFT plus U study of defect association and oxygen migration in samarium-doped ceria
Arif Ismail et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Native defects in LiNH2: A first-principles study
Jianchuan Wang et al.
PHYSICAL REVIEW B (2011)
Enhancing ionic conductivity of bulk single-crystal yttria-stabilized zirconia by tailoring dopant distribution
Eunseok Lee et al.
PHYSICAL REVIEW B (2011)
Yttrium doped BSCF membranes for oxygen separation
P. Haworth et al.
SEPARATION AND PURIFICATION TECHNOLOGY (2011)
Integrated experimental and modeling study of the ionic conductivity of samaria-doped ceria thin films
R. Sanghavi et al.
SOLID STATE IONICS (2011)
Oxygen vacancy migration in ceria and Pr-doped ceria: A DFT plus U study
Pratik P. Dholabhai 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)
Identifying Doping Strategies To Optimize the Oxide Ion Conductivity in Ceria-Based Materials
Christine Frayret et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Computational insights into the nature of increased ionic conductivity in concentrated samarium-doped ceria: a genetic algorithm study
James Hooper et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
A density functional study of defect migration in gadolinium doped ceria
Pratik P. Dholabhai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
New defect-crystal-chemical approach to non-Vegardianity and complex defect structure of fluorite-based MO2-LnO1.5 solid solutions (M4+ = Ce, Th; Ln3+ = lanthanide) Part II: Detailed local-structure and ionic-conductivity analysis
Akio Nakamura
SOLID STATE IONICS (2010)
The grain boundary effect on dysprosium doped ceria
Carlos Sanchez-Bautista et al.
SOLID STATE IONICS (2010)
Energetics of charged point defects in rutile TiO2 by density functional theory
X. Li et al.
ACTA MATERIALIA (2009)
Redox behavior of nanocrystalline Ce1-xLuxO2-x/2 mixed oxide obtained by microemulsion method
Wlodzimierz Mista et al.
APPLIED CATALYSIS A-GENERAL (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)
High-Resolution 89Y and 45Sc NMR Spectroscopic Study of Short-Range Structural Order in Nanocrystalline Y- and Sc-doped CeO2 and ZrO2
Pragati Jain et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Structural, morphological and electrical properties of Gd0.1Ce0.9O1.95 prepared by a citrate complexation method
Rodolfo O. Fuentes et al.
JOURNAL OF POWER SOURCES (2009)
Crystal Structure-Ionic Conductivity Relationships in Doped Ceria Systems
Shobit Omar et al.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2009)
An atomistic simulation study of oxygen-vacancy migration in perovskite electrolytes based on LaGaO3
Roger A. De Souza et al.
MONATSHEFTE FUR CHEMIE (2009)
La and Ca co-doped ceria-based electrolyte materials for IT-SOFCs
Yifeng Zheng et al.
MATERIALS RESEARCH BULLETIN (2009)
First-principles study on defect chemistry and migration of oxide ions in ceria doped with rare-earth cations
Masanobu Nakayama et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
The formation of equilibrium space-charge zones at grain boundaries in the perovskite oxide SrTiO3
Roger A. De Souza
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Localized and Itinerant States in Lanthanide Oxides United by GW @ LDA plus U
Hong Jiang et al.
PHYSICAL REVIEW LETTERS (2009)
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
Christoph Freysoldt et al.
PHYSICAL REVIEW LETTERS (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)
Quantification of local oxygen defects around Yttrium ions for yttria-doped ceria-zirconia ternary system
Hideki Maekawa et al.
SOLID STATE IONICS (2009)
Atomistic calculation of association energy in doped ceria
Xi Wei et al.
SOLID STATE IONICS (2009)
Effect of strontium addition on europium-doped ceria properties
N. Cioatera et al.
SOLID STATE IONICS (2009)
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
Juergen Hafner
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Structure and phase composition of nanocrystalline Ce1-xLuxO2-y
Malgorzata A. Malecka et al.
JOURNAL OF SOLID STATE CHEMISTRY (2008)
Raman, XRD and microscopic investigations on CeO2-Lu2O3 and CeO2-SC2O3 systems:: A sub-solidus phase evolution study
V. Grover et al.
JOURNAL OF SOLID STATE CHEMISTRY (2008)
Oxygen-vacancy ordering in lanthanide-doped ceria: Dopant-type dependence and structure model
Ding Rong Ou et al.
PHYSICAL REVIEW B (2008)
Electrical conductivity of doubly doped ceria
Wojciech Zajac et al.
SOLID STATE IONICS (2008)
Vacancy formation and CO adsorption on gold-doped ceria surfaces
Michael Nolan et al.
SURFACE SCIENCE (2008)
Design of nanostructured ceria-based solid electrolytes for development of IT-SOFC
Toshiyuki Mori et al.
JOURNAL OF SOLID STATE ELECTROCHEMISTRY (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)
Grain boundary conductivity of high purity neodymium-doped ceria nanosystem with and without the doping of molybdenum oxide
J. X. Zhu et al.
JOURNAL OF POWER SOURCES (2007)
Vacancy and cation distribution in yttria-doped ceria:: An 89Y and 17O MAS NMR study
Namjun Kim et al.
CHEMISTRY OF MATERIALS (2007)
被撤回的出版物: Determination of dopant of ceria system by density functional theory (Retracted article. See vol. 51, pg. 5027, 2016)
K. Muthukkumaran et al.
JOURNAL OF MATERIALS SCIENCE (2007)
Oxygen vacancy formation energy in Pd-doped ceria: A DFT+U study
Zongxian Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Electrochemical impedance analysis of solid oxide fuel cell electrolyte using kinetic Monte Carlo technique
Rojana Pornprasertsuk et al.
SOLID STATE IONICS (2007)
Oxide ion conduction in Ba, Ca and Sr doped apatite-type lanthanum silicates
S. Beaudet-Savignat et al.
JOURNAL OF MATERIALS CHEMISTRY (2007)
First-principles LDA plus U and GGA plus U study of cerium oxides: Dependence on the effective U parameter
Christoph Loschen et al.
PHYSICAL REVIEW B (2007)
Hybrid functionals applied to rare-earth oxides: The example of ceria
Juarez L. F. Da Silva et al.
PHYSICAL REVIEW B (2007)
Calorimetric measurements of energetics of defect interactions in fluorite oxides
Alexandra Navrotsky et al.
FARADAY DISCUSSIONS (2007)
On the ionic conductivity of strongly acceptor doped, fluorite-type oxygen ion conductors
Manfred Martin
JOURNAL OF ELECTROCERAMICS (2006)
Oxygen vacancy formation and migration in ceria
Michael Nolan et al.
SOLID STATE IONICS (2006)
A co-doping approach towards enhanced ionic conductivity in fluorite-based electrolytes
Shobit Omar et al.
SOLID STATE IONICS (2006)
Oxygen vacancy ordering in heavily rare-earth-doped ceria
Ding Rong Ou et al.
APPLIED PHYSICS LETTERS (2006)
Grain boundary conductivity of Ce0.8Ln0.2O2-δ ceramics (Ln = Y, La, Gd, Sm) with and without Co-doping
D. Perez-Coll et al.
ELECTROCHIMICA ACTA (2006)
Transition state theory of the preexponential factors for self-diffusion on Cu, Ag, and Ni surfaces
L. T. Kong et al.
PHYSICAL REVIEW B (2006)
Ionic conductivity of Ce1-xNdxO2-x/2
IEL Stephens et al.
SOLID STATE IONICS (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)
Native point defects in yttria and relevance to its use as a high-dielectric-constant gate oxide material: First-principles study
JX Zheng et al.
PHYSICAL REVIEW B (2006)
Enhanced ionic conductivity in nanostructured, heavily doped ceria ceramics
MG Bellino et al.
ADVANCED FUNCTIONAL MATERIALS (2006)
Improved conductivity of Ce1-xSmxO2-delta ceramics with submicrometer grain sizes
D Perez-Coll et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2006)
Electronic and atomistic structures of clean and reduced ceria surfaces
S Fabris et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
A Heyden et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Predicting ionic conductivity of solid oxide fuel cell electrolyte from first principles
R Pornprasertsuk et al.
JOURNAL OF APPLIED PHYSICS (2005)
Sinterability, mechanical, microstructural, and electrical properties of gadolinium-doped ceria electrolyte for low-temperature solid
KR Reddy et al.
JOURNAL OF ELECTROCERAMICS (2005)
EXAFS study of doped ceria using multiple data set fit
H Deguchi et al.
SOLID STATE IONICS (2005)
First principles calculation of the interdiffusion coefficient in binary alloys
A Van der Ven et al.
PHYSICAL REVIEW LETTERS (2005)
The influence of cation and vacancy distributions on the ionic conductivity of acceptor doped oxygen ion conductors
M Martin
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2005)
Atomic and electronic structure of unreduced and reduced CeO2 surfaces:: A first-principles study
ZX Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Effects of temperature and Nd composition on non-linear transport properties in substituted Ce1-xNdxO2-δ cerium dioxides
L Aneflous et al.
JOURNAL OF SOLID STATE CHEMISTRY (2004)
Surface properties of CeO2 from first principles -: art. no. 075401
NV Skorodumova et al.
PHYSICAL REVIEW B (2004)
Aging behavior and ionic conductivity of ceria-based ceramics: a comparative study
TS Zhang et al.
SOLID STATE IONICS (2004)
Density functional theory calculation on the effect of local structure of doped ceria on ionic conductivity
H Yoshida et al.
SOLID STATE IONICS (2003)
Effect of Gd (Sm) doping on properties of ceria electrolyte for solid oxide fuel cells
SW Zha et al.
JOURNAL OF POWER SOURCES (2003)
EXAFS study of reduced ceria doped with lanthanide oxides
S Yamazaki et al.
SOLID STATE IONICS (2002)
First-principles theory of ionic diffusion with nondilute carriers
A Van der Ven et al.
PHYSICAL REVIEW B (2001)
Solid solubility and transport properties of Ce1-xNdxO2-δ nanocrystalline solid solutions by a sol-gel route
LP Li et al.
JOURNAL OF MATERIALS RESEARCH (2001)
AC impedance investigation of samarium-doped ceria
ZL Zhan et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2001)
Investigation of the relationship between the ionic conductivity and the local structures of singly and doubly doped ceria compounds using EXAFS measurement
H Yoshida et al.
SOLID STATE IONICS (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Defect structures in doped CeO2 studied by using XAFS spectrometry
S Yamazaki et al.
SOLID STATE IONICS (2000)
Ionic conductivities, sintering temperatures and microstructures of bulk ceramic CeO2 doped with Y2O3
CY Tian et al.
SOLID STATE IONICS (2000)
Appraisal of Ce1-yGdyO2-y/2 electrolytes for IT-SOFC operation at 500°C
BCH Steele
SOLID STATE IONICS (2000)
The effect of oxygen vacancy on the oxide ion mobility in LaAlO3-based oxides
TL Nguyen et al.
SOLID STATE IONICS (2000)
Physical, chemical and electrochemical properties of pure and doped ceria
M Mogensen et al.
SOLID STATE IONICS (2000)
Defect cluster formation in M2O3-doped cubic ZrO2
MO Zacate et al.
SOLID STATE IONICS (2000)
Solid oxide fuel cells: fundamental aspects and prospects
O Yamamoto
ELECTROCHIMICA ACTA (2000)
Valence characteristics and structural stabilities of the electrolyte solid solutions Ce1-xRExO2-delta (RE = Eu, Tb) by high temperature and high pressure
LP Li et al.
CHEMISTRY OF MATERIALS (2000)
分享论文
