-
2
-
-
77952302722
-
Ceria in Catalysis: From Automotive Applications to the Water Gas Shift Reaction
-
Gorte, R. J. Ceria in Catalysis: From Automotive Applications to the Water Gas Shift Reaction AIChE J. 2010, 56, 1126-1135
-
(2010)
AIChE J.
, vol.56
, pp. 1126-1135
-
-
Gorte, R.J.1
-
3
-
-
84893942572
-
Hydrogen Production from Simple Alkanes and Oxygenated Hydrocarbons over Ceria-Zirconia Supported Catalysts: Review
-
Nahar, G.; Dupont, V. Hydrogen Production from Simple Alkanes and Oxygenated Hydrocarbons over Ceria-Zirconia Supported Catalysts: Review Renewable Sustainable Energy Rev. 2014, 32, 777-796
-
(2014)
Renewable Sustainable Energy Rev.
, vol.32
, pp. 777-796
-
-
Nahar, G.1
Dupont, V.2
-
4
-
-
77954865556
-
2 Production by Thermochemical Two-Step Water-Splitting
-
2 Production by Thermochemical Two-Step Water-Splitting J. Mater. Sci. 2010, 45, 4163-4173
-
(2010)
J. Mater. Sci.
, vol.45
, pp. 4163-4173
-
-
Abanades, S.1
Legal, A.2
Cordier, A.3
Peraudeau, G.4
Flamant, G.5
Julbe, A.6
-
5
-
-
84865266245
-
Nanostructured Ceria-Based Materials: Synthesis, Properties, and Applications
-
Sun, C.; Li, H.; Chen, L. Nanostructured Ceria-Based Materials: Synthesis, Properties, and Applications Energy Environ. Sci. 2012, 5, 8475-8505
-
(2012)
Energy Environ. Sci.
, vol.5
, pp. 8475-8505
-
-
Sun, C.1
Li, H.2
Chen, L.3
-
6
-
-
84879113771
-
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment
-
Paier, J.; Penschke, C.; Sauer, J. Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment Chem. Rev. 2013, 113, 3949-3985
-
(2013)
Chem. Rev.
, vol.113
, pp. 3949-3985
-
-
Paier, J.1
Penschke, C.2
Sauer, J.3
-
11
-
-
37549025751
-
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
-
Beste, A.; Mullins, D. R.; Overbury, S. H.; Harrison, R. J. 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 Surf. Sci. 2008, 602, 162-175
-
(2008)
Surf. Sci.
, vol.602
, pp. 162-175
-
-
Beste, A.1
Mullins, D.R.2
Overbury, S.H.3
Harrison, R.J.4
-
13
-
-
35448991309
-
A Density Functional Theory Study of Formaldehyde Adsorption on Ceria
-
Mei, D.; Deskins, N. A.; Dupuis, M. A Density Functional Theory Study of Formaldehyde Adsorption on Ceria Surf. Sci. 2007, 601, 4993-5001
-
(2007)
Surf. Sci.
, vol.601
, pp. 4993-5001
-
-
Mei, D.1
Deskins, N.A.2
Dupuis, M.3
-
15
-
-
25744460922
-
Projector Augmented-Wave Method
-
Blochl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953-17979
-
-
Blochl, P.E.1
-
16
-
-
0011236321
-
From Utrasoft Pseudopotentials to the Projector Augmented-Wave Method
-
Kresse, G.; Joubert, D. From Utrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
17
-
-
12844286241
-
Ab Initio Molecular Dynamics for Liquid Metals
-
Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558-561
-
-
Kresse, G.1
Hafner, J.2
-
18
-
-
27744460065
-
Ab Initio Molecular Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium
-
Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1994, 49, 14251-14269
-
(1994)
Phys. Rev. B
, vol.49
, pp. 14251-14269
-
-
Kresse, G.1
Hafner, J.2
-
19
-
-
0030190741
-
Efficiency of Ab Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficiency of Ab Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmüller, J.2
-
20
-
-
2442537377
-
Efficient Iterative Schemes for Ab Initio Total Energy Calculations Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
21
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
22
-
-
0001486791
-
Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U sudy
-
Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U sudy Phys. Rev. B 1998, 57, 1505-1509
-
(1998)
Phys. Rev. B
, vol.57
, pp. 1505-1509
-
-
Dudarev, S.L.1
Botton, G.A.2
Savrasov, S.Y.3
Humphreys, C.J.4
Sutton, A.P.5
-
24
-
-
53649098021
-
CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations
-
Huang, M.; Fabris, S. CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations J. Phys. Chem. C 2008, 112, 8643-8648
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 8643-8648
-
-
Huang, M.1
Fabris, S.2
-
25
-
-
33846396206
-
First-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter
-
Loschen, C.; Carrasco, J.; Neyman, K. M.; Illas, F. First-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter Phys. Rev. B 2007, 75, 035115-1-035115-8
-
(2007)
Phys. Rev. B
, vol.75
, pp. 0351151-0351158
-
-
Loschen, C.1
Carrasco, J.2
Neyman, K.M.3
Illas, F.4
-
27
-
-
0032656094
-
Ordered Cerium Oxide Thin Films Grown on Ru(0001) and Ni(111)
-
Mullins, D. R.; Radulovic, P. V.; Overbury, S. H. Ordered Cerium Oxide Thin Films Grown on Ru(0001) and Ni(111) Surf. Sci. 1999, 429, 186-198
-
(1999)
Surf. Sci.
, vol.429
, pp. 186-198
-
-
Mullins, D.R.1
Radulovic, P.V.2
Overbury, S.H.3
-
28
-
-
84899529609
-
18 Nanoclusters
-
18 Nanoclusters J. Am. Chem. Soc. 2014, 136, 6111-6122
-
(2014)
J. Am. Chem. Soc.
, vol.136
, pp. 6111-6122
-
-
Wu, Z.1
Mann, A.K.P.2
Mullins, D.R.3
Qiao, Z.-A.4
Allard, L.F.5
Zeng, C.6
Jin, R.7
Overbury, S.H.8
-
29
-
-
84859322069
-
Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria
-
Molinari, M.; Parker, S. C.; Sayle, D. C.; Islam, M. S. Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria J. Phys. Chem. C 2012, 116, 7073-7082
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 7073-7082
-
-
Molinari, M.1
Parker, S.C.2
Sayle, D.C.3
Islam, M.S.4
-
30
-
-
0000852923
-
2(001) by Angle-Resolved Mass Spectroscopy of Recoiled Ions
-
2(001) by Angle-Resolved Mass Spectroscopy of Recoiled Ions Phys. Rev. B 1999, 59, 14899-14902
-
(1999)
Phys. Rev. B
, vol.59
, pp. 14899-14902
-
-
Herman, G.S.1
-
31
-
-
0035836568
-
2(001) Single Crystals Studied by Elevated Temperature STM
-
2(001) Single Crystals Studied by Elevated Temperature STM Surf. Sci. 2001, 477, 17-24
-
(2001)
Surf. Sci.
, vol.477
, pp. 17-24
-
-
Nörenberg, H.1
Harding, J.H.2
-
33
-
-
27644505071
-
The Electronic Structure of Oxygen Vacancy Defects at the Low Index Surfaces of Ceria
-
Nolan, M.; Parker, S. C.; Watson, G. W. The Electronic Structure of Oxygen Vacancy Defects at the Low Index Surfaces of Ceria Surf. Sci. 2005, 595, 223-332
-
(2005)
Surf. Sci.
, vol.595
, pp. 223-332
-
-
Nolan, M.1
Parker, S.C.2
Watson, G.W.3
-
35
-
-
0000220710
-
-
Berne, B. J. Ciccotti, G. Coker, D. F. World Scientific: New Jersey, Chapter Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions
-
Jónsson, H.; Mills, G.; Jacobsen, K. W. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J.; Ciccotti, G.; Coker, D. F., Eds.; World Scientific: New Jersey, 1998; Chapter Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions, p 385.
-
(1998)
Classical and Quantum Dynamics in Condensed Phase Simulations
, pp. 385
-
-
Jónsson, H.1
Mills, G.2
Jacobsen, K.W.3
-
36
-
-
0034513054
-
A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths
-
Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 9901-9904
-
-
Henkelman, G.1
Uberuaga, B.P.2
Jónsson, H.3
-
38
-
-
0004062749
-
-
version 7.0 ed. Wolfram Research, Inc. Champaign, IL
-
Mathematica, version 7.0 ed.; Wolfram Research, Inc.; Champaign, IL, 2008.
-
(2008)
Mathematica
-
-
-
39
-
-
65449183764
-
A Grid-Based Bader Analysis Algorithm Without Lattice Bias
-
Tang, W.; Sanville, E.; Henkelman, G. A Grid-Based Bader Analysis Algorithm Without Lattice Bias Condens. Matter 2009, 21, 084204-1-084204-7
-
(2009)
Condens. Matter
, vol.21
, pp. 0842041-0842047
-
-
Tang, W.1
Sanville, E.2
Henkelman, G.3
-
40
-
-
33947658923
-
An Improved Grid-Based Algorithm for Bader Charge Analysis
-
Sanville, E.; Kenny, S. D.; Smith, R.; Henkelman, G. An Improved Grid-Based Algorithm for Bader Charge Analysis J. Comput. Chem. 2007, 28, 899-908
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 899-908
-
-
Sanville, E.1
Kenny, S.D.2
Smith, R.3
Henkelman, G.4
-
41
-
-
33745753520
-
A Fast and Robust Algorithm for Bader Decomposition of Charge Density
-
Henkelman, G.; Arnaldsson, A.; Jónsson, H. A Fast and Robust Algorithm for Bader Decomposition of Charge Density Comput. Mater. Sci. 2006, 36, 254-360
-
(2006)
Comput. Mater. Sci.
, vol.36
, pp. 254-360
-
-
Henkelman, G.1
Arnaldsson, A.2
Jónsson, H.3
-
42
-
-
33748610799
-
The Surface Dependence of CO Adsorption on Ceria
-
Nolan, M.; Watson, G. W. The Surface Dependence of CO Adsorption on Ceria J. Phys. Chem. B 2006, 110, 16600-16606
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 16600-16606
-
-
Nolan, M.1
Watson, G.W.2
-
43
-
-
37549036261
-
Tuning LDA+U for Electron Localization and Structure at Oxygen Vacancies in Ceria
-
Castleton, C. W. M.; Kullgren, J.; Hermansson, K. Tuning LDA+U for Electron Localization and Structure at Oxygen Vacancies in Ceria J. Chem. Phys. 2007, 127, 244704-1-244704-11
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 2447041-24470411
-
-
Castleton, C.W.M.1
Kullgren, J.2
Hermansson, K.3
-
44
-
-
84870870516
-
Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulations: Current Status and Frontiers
-
Stamatakis, M.; Vlachos, D. G. Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulations: Current Status and Frontiers ACS Catal. 2012, 2, 2648-2663
-
(2012)
ACS Catal.
, vol.2
, pp. 2648-2663
-
-
Stamatakis, M.1
Vlachos, D.G.2
|