Reactions of methanol with pristine and defective ceria (111) surfaces: A comparison of density functionals

Journal of Physical Chemistry C

Volumn 118, Issue 41, 2014, Pages 23690-23700

  Kropp, Thomas ^a   Paier, Joachim ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; DISPERSIONS; METHANOL; OXYGEN; SURFACE DEFECTS; TEMPERATURE PROGRAMMED DESORPTION;

ADSORPTION ENERGIES; DENSITY FUNCTIONALS; DISPERSION CORRECTION; DISSOCIATIVE ADSORPTION; METHANOL OXIDATION; OXIDATIVE DEHYDROGENATIONS; SURFACE OXYGEN VACANCIES; ZERO-POINT VIBRATIONAL ENERGIES;

OXYGEN VACANCIES;

EID: 84949115509     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp505088b     Document Type: Article

References (96)

1. álvarez-Galván, M. C.; Pawelec, B.; de la Peña O'Shea, V. A.; Fierro, J. L. G.; Arias, P. L. Formaldehyde/Methanol Combustion on Alumina-Supported Manganese-Palladium Oxide Catalyst Appl. Catal., B 2004, 51, 83
2. Ganduglia-Pirovano, M. V.; Popa, C.; Sauer, J.; Abbott, H. L.; Uhl, A.; Baron, M.; Stacchiola, D.; Bondarchuk, O.; Shaikhutdinov, S.; Freund, H.-J. Role of Ceria in Oxidative Dehydrogenation on Supported Vanadia Catalysts J. Am. Chem. Soc. 2010, 132, 2345
3. Abbott, H. L.; Uhl, A.; Baron, M.; Lei, Y.; Meyer, R. J.; Stacchiola, D. J.; Bondarchuk, O.; Shaikhutdinov, S.; Freund, H. J. Relating Methanol Oxidation to the Structure of Ceria-Supported Vanadia Monolayer Catalysts J. Catal. 2010, 272, 82
4. Vohs, J. M. Site Requirements for the Adsorption and Reaction of Oxygenates on Metal Oxide Surfaces Chem. Rev. 2012, 113, 4136
5. Gorte, R. Ceria in Catalysis: From Automotive Applications to the Water-Gas Shift Reaction AlChE J. 2010, 56, 1126
6. Trovarelli, A. Catalysis by Ceria and Related Materials; Imperial College Press: London, 2002.
7. 3: An Experimental and Theoretical Study Catal. Commun. 2012, 19, 127
8. Steele, B. C. H.; Heinzel, A. Materials for Fuel-Cell Technologies Nature 2001, 414, 345
9. Fronzi, M.; Soon, A.; Delley, B.; Traversa, E.; Stampfl, C. Stability and Morphology of Cerium Oxide Surfaces in an Oxidizing Environment: A First-Principles Investigation J. Chem. Phys. 2009, 131, 104710
10. 2 from First Principles Phys. Rev. B 2004, 69, 075401
11. 2 Surfaces: A First-Principles Study J. Chem. Phys. 2004, 120, 7741
12. Branda, M. M.; Loschen, C.; Neyman, K. M.; Illas, F. Atomic and Electronic Structure of Cerium Oxide Stepped Model Surfaces J. Phys. Chem. C 2008, 112, 17643
13. Ferrizz, R. M.; Wong, G. S.; Egami, T.; Vohs, J. M. Structure Sensitivity of the Reaction of Methanol on Ceria Langmuir 2001, 17, 2464
14. Mullins, D. R.; Robbins, M. D.; Zhou, J. Adsorption and Reaction of Methanol on Thin-Film Cerium Oxide Surf. Sci. 2006, 600, 1547
15. Siokou, A.; Nix, R. M. Interaction of Methanol with Well-Defined Ceria Surfaces: Reflection/Absorption Infrared Spectroscopy, X-Ray Photoelectron Spectroscopy, and Temperature-Programmed Desorption Study J. Phys. Chem. B 1999, 103, 6984
16. x(100) Thin Films Langmuir 2013, 29, 4559
17. Uhlrich, J.; Yang, B.; Shaikhutdinov, S. Methanol Reactivity on Silica-Supported Ceria Nanoparticles Top. Catal. 2014, 10.1007/s11244
18. 2(111) Studied by Noncontact Atomic Force Microscopy Nanotechnology 2004, 15, S49
19. Mars, P.; van Krevelen, D. W. Oxidations Carried out by Means of Vanadium Oxide Catalysts Chem. Eng. Sci. 1954, 3 (Suppl. 1) 41
20. 2(111) Surface: A Density Functional Theory Study J. Phys. Chem. C 2007, 111, 10514
21. 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
22. 2O on Oxidized and Reduced Ceria Surfaces Studied by Soft X-Ray Photoemission Spectroscopy and Desorption Spectroscopy J. Catal. 1999, 186, 296
23. Badri, A.; Binet, C.; Lavalley, J. C. Use of Methanol as an IR Molecular Probe to Study the Surface of Polycrystalline Ceria J. Chem. Soc., Faraday Trans. 1997, 93, 1159
24. 2(111) Surface Surf. Sci. 2010, 604, 68
25. 2 Nanocrystals J. Catal. 2013, 306, 164
26. Paier, J.; Penschke, C.; Sauer, J. Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment Chem. Rev. 2013, 113, 3949
27. Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Density-Functional Theory and Strong-Interactions-Orbital Ordering in Mott-Hubbard Insulators Phys. Rev. B 1995, 52, R5467
28. Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Band Theory and Mott Insulators-Hubbard-U Instead of Stoner-I Phys. Rev. B 1991, 44, 943
29. Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372
30. Kohn, W.; Meir, Y.; Makarov, D. E. Van der waals Energies in Density Functional Theory Phys. Rev. Lett. 1998, 80, 4153
31. Tkatchenko, A.; Scheffler, M. Accurate Molecular van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data. Phys. Rev. Lett. 2009, 102.
32. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104
33. Zhao, Y.; Truhlar, D. G. Applications and Validations of the Minnesota Density Functionals Chem. Phys. Lett. 2011, 502, 1
34. Kannemann, F. O.; Becke, A. D. Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics J. Chem. Theory Comput. 2009, 5, 719
35. Becke, A. D.; Johnson, E. R. Exchange-Hole Dipole Moment and the Dispersion Interaction Revisited. J. Chem. Phys. 2007, 127.
36. Tao, J. M.; Perdew, J. P.; Ruzsinszky, A. Long-Range van der Waals Interaction. Int. J. Mod. Phys. B 2013, 27.
37. Lebegue, S.; Harl, J.; Gould, T.; Angyan, J. G.; Kresse, G.; Dobson, J. F. Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation. Phys. Rev. Lett. 2010, 105.
38. Klimes, J.; Bowler, D. R.; Michaelides, A. Chemical Accuracy for the van der Waals Density Functional. J. Phys.: Condens. Matter 2010, 22.
39. Eshuis, H.; Furche, F. A Parameter-Free Density Functional That Works for Noncovalent Interactions J. Phys. Chem. Lett. 2011, 2, 983
40. Dion, M.; Rydberg, H.; Schroder, E.; Langreth, D. C.; Lundqvist, B. I. Van Der Waals Density Functional for General Geometries. Phys. Rev. Lett. 2004, 92.
41. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
42. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple (1996, Vol. 77, p 3865) Phys. Rev. Lett. 1997, 78, 1396
43. Perdew, J. P.; Burke, K.; Ernzerhof, M. Comment on "Generalized Gradient Approximation Made Simple"-Reply Phys. Rev. Lett. 1998, 80, 891
44. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207
45. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential (2003, Vol. 118, p 8207) J. Chem. Phys. 2006, 124, 219906
46. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787
47. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953
48. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758
49. 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
50. 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
51. Perdew, J. P.; Ernzerhof, M.; Burke, K. Rationale for Mixing Exact Exchange with Density Functional Approximations J. Chem. Phys. 1996, 105, 9982
52. 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 Study Phys. Rev. B 1998, 57, 1505
53. Bengone, O.; Alouani, M.; Blochl, P.; Hugel, J. Implementation of the Projector Augmented-Wave LDA+U Method: Application to the Electronic Structure of NiO Phys. Rev. B 2000, 62, 16392
54. Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals J. Chem. Phys. 2006, 125, 224106
55. Kerber, T.; Sierka, M.; Sauer, J. Application of Semiempirical Long-Range Dispersion Corrections to Periodic Systems in Density Functional Theory J. Comput. Chem. 2008, 29, 2088
56. Bučko, T.; Hafner, J.; Lebegue, S.; Angyan, J. G. Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections J. Phys. Chem. A 2010, 114, 11814
57. 2(111) Surface: Structure and Reactivity Studied by Density Functional Theory J. Phys. Chem. C 2013, 117, 5274
58. Paier, J.; Marsman, M.; Hummer, K.; Kresse, G.; Gerber, I. C.; Angyan, J. G. Screened Hybrid Density Functionals Applied to Solids J. Chem. Phys. 2006, 124, 154709
59. Mills, G.; Jonsson, H.; Schenter, G. K. Reversible Work Transition-State Theory-Application to Dissociative Adsorption of Hydrogen Surf. Sci. 1995, 324, 305
60. Jonsson, H.; Mills, G.; Jacobsen, K. W. Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, J.; Ciccotti, G.; Coker, D. F., Eds.; World Scientific: Singapore, 1998.
61. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901
62. Henkelman, G.; Jonsson, H. A Dimer Method for Finding Saddle Points on High Dimensional Potential Surfaces Using Only First Derivatives J. Chem. Phys. 1999, 111, 7010
63. Heyden, A.; Bell, A. T.; Keil, F. J. Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Improved Dimer Method and Partitioned Rational Function Optimization Method J. Chem. Phys. 2005, 123, 224101
64. Porezag, D.; Pederson, M. R. Infrared Intensities and Raman-Scattering Activities within Density-Functional Theory Phys. Rev. B 1996, 54, 7830
65. 2(111) Phys. Rev. Lett. 2009, 102, 026101
66. 2(111): Origin and Implications Phys. Rev. B 2009, 79, 193401
67. 2(111) Surface by Au Adatoms Phys. Rev. Lett. 2013, 111, 206101
68. Chase, M. W., Jr. NIST-JANAF Thermochemical Tables; AIP: New York, 1998.
69. Momma, K.; Izumi, F. Vesta 3 for Three-Dimensional Visualization of Crystal, Volumetric and Morphology Data J. Appl. Crystallogr. 2011, 44, 1272
70. Alecu, I. M.; Zheng, J. J.; Zhao, Y.; Truhlar, D. G. Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries J. Chem. Theory Comput. 2010, 6, 2872
71. Mei, D.; Aaron Deskins, N.; Dupuis, M. A Density Functional Theory Study of Formaldehyde Adsorption on Ceria Surf. Sci. 2007, 601, 4993
72. 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
73. Fabris, S.; Vicario, G.; Balducci, G.; de Gironcoli, S.; Baroni, S. Electronic and Atomistic Structures of Clean and Reduced Ceria Surfaces J. Phys. Chem. B 2005, 109, 22860
74. Da Silva, J. L. F.; Ganduglia-Pirovano, M. V.; Sauer, J.; Bayer, V.; Kresse, G. Hybrid Functionals Applied to Rare Earth Oxides: The Example of Ceria Phys. Rev. B 2007, 75, 045121
75. Csonka, G. I.; Perdew, J. P.; Ruzsinszky, A.; Philipsen, P. H. T.; Lebegue, S.; Paier, J.; Vydrov, O. A.; Angyan, J. G. Assessing the Performance of Recent Density Functionals for Bulk Solids. Phys. Rev. B 2009, 79.
76. Furche, F. Molecular Tests of the Random Phase Approximation to the Exchange-Correlation Energy Functional Phys. Rev. B 2001, 64, 195120
77. Ren, X. G.; Rinke, P.; Scheffler, M. Exploring the Random Phase Approximation: Application to CO Adsorbed on Cu(111) Phys. Rev. B 2009, 80, 045402
78. Mittendorfer, F.; Garhofer, A.; Redinger, J.; Klimes, J.; Harl, J.; Kresse, G. Graphene on Ni(111): Strong Interaction and Weak Adsorption Phys. Rev. B 2011, 84, 201401
79. Casadei, M.; Ren, X.; Rinke, P.; Rubio, A.; Scheffler, M. Density-Functional Theory for F-Electron Systems: The Alpha-Gamma Phase Transition in Cerium Phys. Rev. Lett. 2012, 109, 146402
80. Göltl, F.; Grüneis, A.; Bučko, T.; Hafner, J. Van Der Waals Interactions between Hydrocarbon Molecules and Zeolites: Periodic Calculations at Different Levels of Theory, from Density Functional Theory to the Random Phase Approximation and Møller-Plesset Perturbation Theory J. Chem. Phys. 2012, 137, 114111
81. Grüneis, A.; Marsman, M.; Harl, J.; Schimka, L.; Kresse, G. Making the Random Phase Approximation to Electronic Correlation Accurate. J. Chem. Phys. 2009, 131.
82. Burow, A. M.; Bates, J. E.; Furche, F.; Eshuis, H. Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation J. Chem. Theory Comput. 2014, 10, 180
83. Lutfalla, S.; Shapovalov, V.; Bell, A. T. 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 J. Chem. Theory Comput. 2011, 7, 2218
84. Hu, Z.; Li, B.; Sun, X.; Metiu, H. Chemistry of Doped Oxides: The Activation of Surface Oxygen and the Chemical Compensation Effect J. Phys. Chem. C 2011, 115, 3065
85. 3 J. Chem. Theory Comput. 2011, 7, 56
86. Seidl, A.; Görling, A.; Vogl, P.; Majewski, J. A.; Levy, M. Generalized Kohn-Sham Schemes and the Band-Gap Problem Phys. Rev. B 1996, 53, 3764
87. + J. Chem. Phys. 2007, 126, 104102
88. 2 Phases Is Not Correct. Phys. Rev. B 2012, 86.
89. Iori, F.; Gatti, M.; Rubio, A. Role of Nonlocal Exchange in the Electronic Structure of Correlated Oxides. Phys. Rev. B 2012, 85.
90. Klimes, J.; Bowler, D. R.; Michaelides, A. Van der Waals Density Functionals Applied to Solids. Phys. Rev. B 2011, 83.
91. 2 to 70 GPa and Pressure-Induced Phase-Transformation from the Fluorite Structure Phys. Rev. B 1988, 38, 7755
92. 2-an Experimental and Theoretical Study J. Alloys Compd. 2005, 400, 56
93. Hansen, N.; Kerber, T.; Sauer, J.; Bell, A. T.; Keil, F. J. Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study J. Am. Chem. Soc. 2010, 132, 11525
94. Zhao, Y.; Truhlar, D. G. Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions J. Phys. Chem. A 2005, 109, 5656
95. Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods J. Phys. Chem. A 2005, 109, 2012
96. 2-Supported Vanadium Oxide J. Catal. 2004, 221, 619