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。Distribution of Ti3+ Surface Sites in Reduced TiO2
N. Aaron Deskins 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)
Surface anion vacancies on ceria: Quantum modelling of mutual interactions and oxygen adsorption
Jose C. Conesa
CATALYSIS TODAY (2009)
Density functional theory calculations of defect energies using supercells
C. W. M. Castleton et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2009)
Issues in first-principles calculations for defects in semiconductors and oxides
Risto M. Nieminen
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (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)
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)
Oxygen vacancy pairs on CeO2(110): A DFT + U study
Zongxian Yang et al.
PHYSICS LETTERS A (2009)
The electronic and reduction properties of Ce0.75Zr0.25O2(110)
Zongxlan Yang et al.
CHEMICAL PHYSICS LETTERS (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)
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)
Modeling of CeO2, Ce2O3, and CeO2-x in the LDA plus U formalism
D. A. Andersson et al.
PHYSICAL REVIEW B (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)
Point defects on the (110) surfaces of InP, InAs, and InSb:: A comparison with bulk
A. Hoglund et al.
PHYSICAL REVIEW B (2006)
Vibrational properties of CO on ceria surfaces
Michael Nolan et al.
SURFACE SCIENCE (2006)
CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics
M Nolan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant
CWM Castleton et al.
PHYSICAL REVIEW B (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)
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)
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)
Atomic and electronic structure of unreduced and reduced CeO2 surfaces:: A first-principles study
ZX Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Molecular dynamics simulations of reduced CeO2:: bulk and surfaces
A Gotte et al.
SURFACE SCIENCE (2004)
Surface properties of CeO2 from first principles -: art. no. 075401
NV Skorodumova et al.
PHYSICAL REVIEW B (2004)
Finite-size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP
CWM Castleton et al.
PHYSICAL REVIEW B (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)
Redox properties of water on the oxidized and reduced surfaces of CeO2(111)
MA Henderson et al.
SURFACE SCIENCE (2003)
Antisite-defect-induced surface segregation in ordered NiPt alloy
LV Pourovskii et al.
PHYSICAL REVIEW LETTERS (2003)
Ab initio study on surface segregation of hydrogen from diamond C(100) surfaces -: art. no. 153312
C Kanai et al.
PHYSICAL REVIEW B (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)
Dynamics, structure and energetics of the (111), (011) and (001) surfaces of ceria
M Baudin et al.
SURFACE SCIENCE (2000)
分享论文
