Nature of Pt n/CeO 2 (111) surface under water-gas shift reaction conditions: A constrained ab initio thermodynamics study

Journal of Physical Chemistry C

Volumn 116, Issue 16, 2012, Pages 9029-9042

  Aranifard, Sara ^a   Ammal, Salai Cheettu ^a   Heyden, Andreas ^a  

^a The Department of Mechanical Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO THERMODYNAMICS; ADSORBED CO; CO ADSORPTION; CO MOLECULE; COADSORBED HYDROGEN; DESTABILIZING EFFECT; GROWTH PATTERNS; HYDROGEN ADSORPTION; HYDROGEN ATOMS; LOW TEMPERATURES; METAL CLUSTER; METAL PACKING; OXYGEN ADATOMS; PT ATOMS; PT CLUSTERS; REDOX BEHAVIOR; REDUCING ENVIRONMENT; THERMODYNAMICALLY STABLE; VACANCY CLUSTER; WATER-GAS SHIFT REACTION (WGS); WATER-GAS-SHIFT REACTIONS; WGS REACTIONS;

ADATOMS; ADSORPTION; ATOMS; CATALYSTS; CERIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; HYDROGEN; MOLECULES; OXYGEN VACANCIES; PLATINUM; THERMODYNAMICS; WATER GAS SHIFT;

PLATINUM COMPOUNDS;

EID: 84860381351     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp300515b     Document Type: Article

References (87)

1. Gorte, R. J. Ceria in catalysis: From automotive applications to the water gas shift reaction AIChE J. 2010, 56 (5) 1126-1135
2. Shelef, M.; McCabe, R. W. Twenty-five years after introduction of automotive catalysts: What next? Catal. Today 2000, 62 (1) 35-50
3. 2(110) surfaces: High water-gas shift activity and the nature of the mixed-metal oxide at the nanometer level J. Am. Chem. Soc. 2010, 132 (1) 356-363
4. 2 multilayer nanotowers Adv. Funct. Mater. 2008, 18 (18) 2801-2807
5. 2 Catal. Today 2010, 149 (3-4) 372-379
6. Wheeler, C.; Jhalani, A.; Klein, E. J.; Tummala, S.; Schmidt, L. D. The water-gas-shift reaction at short contact times J. Catal. 2004, 223 (1) 191-199
7. 2 catalysts J. Catal. 2006, 240 (2) 114-125
8. 2 J. Catal. 2011, 278 (1) 123-132
9. Setthapun, W.; Williams, W. D.; Kim, S. M.; Feng, H.; Elam, J. W.; Rabuffetti, F. A.; Poeppelmeier, K. R.; Stair, P. C.; Stach, E. A.; Ribeiro, F. H.; Miller, J. T.; Marshall, C. L. Genesis and evolution of surface species during Pt atomic layer deposition on oxide supports characterized by in situ XAFS analysis and water-gas shift reaction J. Phys. Chem. C 2010, 114 (21) 9758-9771
10. 2 catalyst: Effect of the temperature on the reactivity of formate surface species studied by operando DRIFT during isotopic transient at chemical steady-state Catal. Today 2007, 126 (1-2) 143-147
11. 3 catalysts AIChE J. 2006, 52 (5) 1806-1813
12. Panagiotopoulou, P.; Kondarides, D. I. Effect of the nature of the support on the catalytic performance of noble metal catalysts for the water-gas shift reaction Catal. Today 2006, 112 (1-4) 49-52
13. 2-supported noble metal catalysts on their activity for the water-gas shift reaction J. Catal. 2004, 225 (2) 327-336
14. Kam, R.; Scott, J.; Amal, R.; Selomulya, C. Pyrophoricity and stability of copper and platinum based water-gas shift catalysts during oxidative shut-down/start-up operation Chem. Eng. Sci. 2010, 65 (24) 6461-6470
15. 2 catalysts: A way to active and stable catalysts Dalton Trans. 2010, 39 (8) 2122-2127
16. Nagai, Y.; Hirabayashi, T.; Dohmae, K.; Takagi, N.; Minami, T.; Shinjoh, H.; Matsumoto, S. I. Sintering inhibition mechanism of platinum supported on ceria-based oxide and Pt-oxide-support interaction J. Catal. 2006, 242 (1) 103-109
17. Farmer, J. A.; Campbell, C. T. Ceria maintains smaller metal catalyst particles by strong metal-support bonding Science 2010, 329 (5994) 933-936
18. x; species for the water-gas shift reaction: Catalyst activity and stability evaluation Top. Catal. 2007, 46 (3) 363-373
19. Campbell, C. T.; Peden, C. H. F. Oxygen vacancies and catalysis on ceria surfaces Science 2005, 309 (5735) 713-714
20. Esch, F.; Fabris, S.; Zhou, L.; Montini, T.; Africh, C.; Fornasiero, P.; Comelli, G.; Rosei, R. Electron localization determines defect formation on ceria substrates Science 2005, 309 (5735) 752-755
21. 2(111) Phys. Rev. Lett. 2007, 99 (5) 056101
22. 3. Activation by noble metals. Correlation with oxide basicity J. Phys. Chem. 1996, 100 (22) 9429-9438
23. Fu, Q.; Saltsburg, H.; Flytzani-Stephanopoulos, M. Active nonmetallic Au and Pt species on ceria-based water-gas shift catalysts Science 2003, 301 (5635) 935-938
24. Fu, Q.; Deng, W. L.; Saltsburg, H.; Flytzani-Stephanopoulos, M. Activity and stability of low-content gold-cerium oxide catalysts for the water-gas shift reaction Appl. Catal., B 2005, 56 (1-2) 57-68
25. x/Au(111) catalysts J. Catal. 2010, 271 (2) 392-400
26. x nanoparticles grown on Au(111) in the water-gas shift reaction Science 2007, 318 (5857) 1757-1760
27. 2: Effect of platinum particle size J. Catal. 2011, 279 (2) 287-300
28. Haruta, M. Gold as a novel catalyst in the 21st century: Preparation, working mechanism and applications Gold Bull. 2004, 37 (1-2) 27-36
29. Stair, P. C. Advanced synthesis for advancing heterogeneous catalysis J. Chem. Phys. 2008, 128, 182507
30. Norskov, J. K.; Bligaard, T.; Hvolbaek, B.; Abild-Pedersen, F.; Chorkendorff, I.; Christensen, C. H. The nature of the active site in heterogeneous metal catalysis Chem. Soc. Rev. 2008, 37 (10) 2163-2171
31. x catalysts Appl. Catal., B 2009, 90 (1-2) 45-54
32. 2 under reaction conditions J. Catal. 2006, 237 (1) 1-16
33. Bunluesin, T.; Gorte, R. J.; Graham, G. W. Studies of the water-gas-shift reaction on ceria-supported Pt, Pd, and Rh: implications for oxygen-storage properties Appl. Catal., B 1998, 15 (1-2) 107-114
34. Nix, R. M.; Zarraga-Colina, J. Fabrication of model Pt-ceria catalysts and an analysis of their performance for CO oxidation Surf. Sci. 2006, 600 (15) 3058-3071
35. Zhou, J.; Zhou, Y. H.; Perket, J. M. Growth of Pt nanoparticles on reducible CeO(2)(111) thin films: Effect of nanostructures and redox properties of ceria J. Phys. Chem. C 2010, 114 (27) 11853-11860
36. Lykhach, Y.; Staudt, T.; Lorenz, M. P. A.; Streber, R.; Bayer, A.; Steinruck, H. P.; Libuda, J. Microscopic insights into methane activation and related processes on Pt/ceria model catalysts ChemPhysChem 2010, 11 (7) 1496-1504
37. Efstathiou, A. M.; Kalamaras, C. M.; Gonzalez, I. D.; Navarro, R. M.; Fierro, J. L. G. Effects of reaction temperature and support composition on the mechanism of water-gas shift reaction over supported-Pt catalysts J. Phys. Chem. C 2011, 115 (23) 11595-11610
38. Kinch, R. T.; Cabrera, C. R.; Ishikawa, Y. A density-functional theory study of the water-gas shift mechanism on Pt/ceria(111) J. Phys. Chem. C 2009, 113 (21) 9239-9250
39. Grabow, L. C.; Gokhale, A. A.; Evans, S. T.; Dumesic, J. A.; Mavrikakis, M. Mechanism of the water gas shift reaction on Pt: First principles, experiments, and microkinetic modeling J. Phys. Chem. C 2008, 112 (12) 4608-4617
40. Kresse, G.; Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium Phys. Rev. B 1994, 49 (20) 14251
41. 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 (1) 15-50
42. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54 (16) 11169
43. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 1999, 59 (3) 1758
44. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77 (18) 3865
45. 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 (8) R5467-R5470
46. 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 (3) 1505-1509
47. Nolan, M.; Grigoleit, S.; Sayle, D. C.; Parker, S. C.; Watson, G. W. Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria Surf. Sci. 2005, 576 (1-3) 217-229
48. Shick, A. B.; Pickett, W. E.; Liechtenstein, A. I. Ground and metastable states in γ-Ce from correlated band theory J. Electron Spectrosc. Relat. Phenom. 2001, 114-116, 753-758
49. Harris, J. Simplified method for calculating the energy of weakly interacting fragments Phys. Rev. B 1985, 31 (4) 1770
50. Foulkes, W. M. C.; Haydock, R. Tight-binding models and density-functional theory Phys. Rev. B 1989, 39 (17) 12520
51. Yao, H. C.; Yao, Y. F. Y. Ceria in automotive exhaust catalysts: I. Oxygen storage J. Catal. 1984, 86 (2) 254-265
52. 2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study J. Chem. Phys. 2010, 133 (16) 164703
53. Reuter, K.; Scheffler, M. Composition, structure, and stability of RuO-{2}(110) as a function of oxygen pressure Phys. Rev. B 2001, 65 (3) 035406
54. 3 (0001) surface structures Phys. Rev. Lett. 2000, 84 (16) 3650-3653
55. 3) (0001) surface: Evidence for domains of distinct chemistry Phys. Rev. Lett. 1998, 81 (5) 1038-1041
56. 2 as a possible source of chemical activity of nanosized Au supported on the oxide J. Phys. Chem. C 2009, 113 (16) 6689-6693
57. 2{111}: O vacancy versus Ce vacancy J. Phys. Chem. C 2009, 113 (16) 6411-6417
58. 2 surfaces J. Chem. Phys. 2009, 131 (8) 084701
59. Norskov, J. K.; Scheffler, M.; Toulhoat, H. Density functional theory in surface science and heterogeneous catalysis MRS Bull. 2006, 31, 669-674
60. 2(110) interface under water-gas shift reaction conditions: A constrained ab initio thermodynamics study J. Phys. Chem. C 2011, 115 (39) 19246-19259
61. Jacobs, G.; Graham, U. M.; Chenu, E.; Patterson, P. M.; Dozier, A.; Davis, B. H. Low-temperature water-gas shift: impact of Pt promoter loading on the partial reduction of ceria and consequences for catalyst design J. Catal. 2005, 229 (2) 499-512
62. Behm, R. J.; Leppelt, R.; Schumacher, B.; Plzak, V.; Kinne, M. Kinetics and mechanism of the low-temperature water-gas shift reaction on Au/CeO2 catalysts in an idealized reaction atmosphere J. Catal. 2006, 244 (2) 137-152
63. Ou, D. R.; Mori, T.; Togasaki, H.; Takahashi, M.; Ye, F.; Drennan, J. Microstructural and metal-support interactions of the Pt-CeO(2)/C catalysts for direct methanol fuel cell application Langmuir 2011, 27 (7) 3859-3866
64. Vayssilov, G. N.; Lykhach, Y.; Migani, A.; Staudt, T.; Petrova, G. P.; Tsud, N.; Skala, T.; Bruix, A.; Illas, F.; Prince, K. C.; Matolin, V.; Neyman, K. M.; Libuda, J. Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles Nat. Mater. 2011, 10 (4) 310-315
65. x(111) thin films by scanning tunneling microscopy J. Phys. Chem. C 2008, 112 (25) 9336-9345
66. Shaikhutdinov, S.; Lu, J. L.; Gao, H. J.; Freund, H. J. Gold supported on well-ordered ceria films: nucleation, growth and morphology in CO oxidation reaction Catal. Lett. 2007, 114 (1-2) 8-16
67. Zhang, C.; Michaelides, A.; King, D. A.; Jenkins, S. J. Positive charge states and possible polymorphism of gold nanoclusters on reduced ceria J. Am. Chem. Soc. 2010, 132 (7) 2175-2182
68. 2(111) interface Phys. Rev. B 2007, 76 (7) 075421
69. 2(111) (NM = noble metal atoms or clusters of Pd, Pt and Rh): A first principles study J. Phys.: Condens. Matter 2010, 22 (47) 475003
70. 2(111) surface J. Phys. Chem. C 2010, 114 (33) 14202-14207
71. Loffreda, D.; Delbecq, F. Growth of a Pt film on non-reduced ceria: A density functional theory study J. Chem. Phys. 2012, 136 (4) 044705-10
72. Efstathiou, A. M.; Kalamaras, C. M.; Americanou, S. ″Redox″ vs ″associative formate with -OH group regeneration″ WGS reaction mechanism on Pt/CeO(2): Effect of platinum particle size J. Catal. 2011, 279 (2) 287-300
73. 2 catalyst for fuel cell reformer applications J. Phys. Chem. B 2003, 107 (38) 10398-10404
74. Jacobs, G.; Crawford, A.; Williams, L.; Patterson, P. M.; Davis, B. H. Low temperature water-gas shift: comparison of thoria and ceria catalysts Appl. Catal., A 2004, 267 (1-2) 27-33
75. Jacobs, G.; Davis, B. H. Surface interfaces in low temperature water-gas shift: The metal oxide synergy, the assistance of co-adsorbed water, and alkali doping Int. J. Hydrogen Energy 2010, 35 (8) 3522-3536
76. 2 catalyst under various reaction atmospheres: Application of the isotopic exchange technique Appl. Catal., A 2005, 289 (1) 104-112
77. Matolin, V.; Libra, J.; Matolinova, I.; Nehasil, V.; Sedlacek, L.; Sutara, F. Growth of ultra-thin cerium oxide layers on Cu(111) Appl. Surf. Sci. 2007, 254 (1) 153-155
78. Bernal, S.; Calving, J. J.; Cifredo, G. A.; Rodríguez-Izquierdo, J. M.; Perrichon, V.; Laachir, A. Reversibility of hydrogen chemisorption on a ceria-supported rhodium catalyst J. Catal. 1992, 137 (1) 1-11
79. 2 mixed oxides followed by FTIR spectroscopy and magnetic balance J. Phys. Chem. B 1999, 103 (23) 4884-4891
80. Huang, M.; Fabris, S. CO adsorption and oxidation on ceria surfaces from DFT+U calculations J. Phys. Chem. C 2008, 112 (23) 8643-8648
81. 2 (111) surfaces Nanotechnology 2007, 18 (4) 044024
82. x species catalyze low-temperature water-gas shift reactions Science 2010, 329 (5999) 1633-1636
83. Yeo, Y. Y.; Vattuone, L.; King, D. A. Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt{111} J. Chem. Phys. 1997, 106 (1) 392-401
84. 2 (M = Pd and Pt) catalysts on CO adsorption: A periodic density functional study Catal. Today 2006, 111 (3-4) 322-327
85. Rashkeev, S. N.; Lupini, A. R.; Overbury, S. H.; Pennycook, S. J.; Pantelides, S. T. Role of the nanoscale in catalytic CO oxidation by supported Au and Pt nanostructures Phys. Rev. B 2007, 76 (3) 035438
86. 2 catalyst J. Catal. 2009, 264 (2) 117-129
87. 2 catalyst Catal. Today 2008, 138 (3-4) 216-221