Theoretical investigation of small transition-metal clusters supported on the CeO2(111) surface

Journal of Physical Chemistry C

Volumn 118, Issue 37, 2014, Pages 21438-21446

  Piotrowski, Maurício J ^a   Tereshchuk, Polina ^b   Da Silva, Juarez L F ^b  

^a FEDERAL UNIVERSITY OF PELOTAS   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; DENSITY FUNCTIONAL THEORY; GOLD; IRIDIUM; OSMIUM; OXIDATION; PALLADIUM; PLATINUM; RHODIUM; RUTHENIUM; TENSILE STRAIN; TRANSITION METALS;

3D CONFIGURATIONS; ELECTRON LOCALIZATIONS; PERDEW-BURKE-ERNZERHOF; SURFACE CHANGES; THEORETICAL INVESTIGATIONS; THREEDIMENSIONAL (3-D); TRANSITION-METAL CLUSTERS; TWO DIMENSIONAL (2D) ARRAYS;

CERIUM;

EID: 84949117626     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp505216y     Document Type: Article

References (71)

1. Tauster, S. J.; Fung, S. C.; Baker, R. T. K.; Horsley, J. A. Strong Interactions in Supported-Metal Catalysts Science 1981, 211, 1121-1125
2. Luches, P.; Bellini, V.; Colonna, S.; Di Giustino, L.; Manghi, F.; Valeri, S.; Boscherini, F. Iron Oxidation, Interfacial Expansion, and Buckling at the Fe/NiO(001) Interface Phys. Rev. Lett. 2006, 96, 106106
3. Ganduglia-Pirovano, M. V.; Hofmann, A.; Sauer, J. Oxygen Vacancies in Transition Metal and Rare Earth Oxides: Current State of Understanding and Remaining Challenges Surf. Sci. Reports 2007, 62, 219-270
4. 2(111) Surface J. Phys. Chem. C 2010, 114, 1934-1941
5. 2(111) Surface J. Phys. Chem. C 2010, 114, 14202-14207
6. 2(111) (NM = Noble Metal Atoms or Clusters of Pd, Pt and Rh): A First Principles Study J. Phys.: Condens. Matter 2010, 22, 475003
7. Pacchioni, G. Electronic Interactions and Charge Transfers of Metal Atoms and Clusters on Oxide Surfaces Phys. Chem. Chem. Phys. 2013, 15, 1737-1757
8. Cargnello, M.; Doan-Nguyen, V. V. T.; Gordon, T. R.; Diaz, R. E.; Stach, E. A.; Gorte, R. J.; Fornasiero, P.; Murray, C. B. Control of Metal Nanocrystal Size Reveals Metal-Support Interface Role for Ceria Catalysts Science 2013, 341, 771-773
9. 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, 107-114
10. 2-based Oxides in the Three-way Catalysis Catal. Today 1999, 50, 285-298
11. Shen, W.-J.; Ichihashi, Y.; Matsumura, Y. Methanol Synthesis from Carbon Monoxide and Hydrogen over Ceria-Supported Copper Catalyst Prepared by a Coprecipitation Method Catal. Lett. 2002, 83, 33-35
12. Fu, Q.; Saltsburg, H.; Flytzani-Stephanopoulos, M. Active Nonmetallic Au and Pt Species on Ceria-Based Water-Gas Shift Catalysts Science 2003, 301, 935-938
13. Liu, Z.-P.; Jenkins, S. J.; King, D. A. Origin and Activity of Oxidized Gold in Water-Gas-Shift Catalysis Phys. Rev. Lett. 2005, 94, 196102
14. 2(111) Interface Phys. Rev. B: Condens. Matter Mater. Sci. 2007, 76, 075421
15. Zhang, C.; Michaelides, A.; King, D. A.; Jenkins, S. J. Structure of Gold Atoms on Stoichiometric and Defective Ceria Surfaces J. Chem. Phys. 2008, 129, 194708
16. 2: A Density-Functional Theory Study Surf. Sci. 2008, 602, 1736-1741
17. 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, 2175-2182
18. 2(111) Phys. Chem. Chem. Phys. 2011, 13, 11384-11392
19. 2(110) Catalysts J. Am. Chem. Soc. 2012, 134, 8968-8974
20. Lykhach, Y.; Johaánek, V.; Aleksandrov, H. A.; Kozlov, S. M.; Happel, M.; Ská la, T.; Petkov, P. S.; Tsud, N.; Vayssilov, G. N.; Prince, K. C. Water Chemistry on Model Ceria and Pt/Ceria Catalysts J. Phys. Chem. C 2012, 116, 12103-12113
21. 2-Supported Au Nanoparticles J. Am. Chem. Soc. 2012, 134, 1560-1570
22. Qin, X.; Peng, F.; Yang, F.; He, X.; Huang, H.; Luo, D.; Yang, J.; Wang, S.; Liu, H.; Peng, L. Growth of Semiconducting Single-Walled Carbon Nanotubes by Using Ceria as Catalyst Supports Nano Lett. 2014, 14, 512-517
23. 2 Catalysts J. Catal. 2014, 309, 314-324
24. 18 Nanoclusters J. Am. Chem. Soc. 2014, 136, 6111-6122
25. 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, 356-363
26. Murota, T.; Hasegawa, T.; Aozasa, S. Production Method of Cerium Oxide with High Storage Capacity of Oxygen and its Mechanism J. Alloys Compd. 1993, 193, 298-299
27. 2-Containing Materials Catal. Rev.: Sci. Eng. 1996, 38, 439-520
28. 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: Condens. Matter Mater. Sci. 2007, 75, 045121
29. 2(111) Phys. Rev. Lett. 2009, 102, 026101
30. 2 System Appl. Catal., B 1998, 16, 105-117
31. Ozawa, M.; Kimura, M.; Isogai, A. The Application of Ce-Zr Oxide Solid Solution to Oxygen Storage Promoters in Automotive Catalysts J. Alloys Compd. 1993, 193, 73-75
32. 2 J. Catal. 1996, 164, 173-183
33. 2(111) Surface by Au Adatoms Phys. Rev. Lett. 2013, 111, 206101
34. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
35. Fabris, S.; de Gironcoli, S.; Baroni, S.; Vicario, G.; Balducci, G. Reply to Comment on Taming Multiple Valency With Density Functionals: A Case Study of Defective Ceria Phys. Rev. B: Condens. Matter Mater. Sci. 2005, 72, 237102
36. 4): A DFT+ U Study Phys. Rev. B: Condens. Matter Mater. Sci. 2007, 76, 125117
37. 3 Phases: A DFT+ U Study Phys. Rev. B: Condens. Matter Mater. Sci. 2007, 76, 193108
38. 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: Condens. Matter Mater. Sci. 1998, 57, 1505-1509
39. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
40. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Sci. 1994, 50, 17953-17979
41. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Agumented-Wave Method Phys. Rev. B: Condens. Matter Mater. Sci. 1999, 59, 1758-1775
42. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Open-Shell Transition Metals Phys. Rev. B: Condens. Matter Mater. Sci. 1993, 48, 13115-13126
43. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Sci. 1996, 54, 11169-11186
44. 2 From First Principles Phys. Rev. B: Condens. Matter Mater. Sci. 2004, 69, 075401
45. 2 Surfaces: A First-Principles Study J. Chem. Phys. 2004, 120, 7741-7749
46. 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, 104701
47. 2 to 70 GPa and Pressure-Induced Phase Transformation from the Fluorite Structure Phys. Rev. B: Condens. Matter Mater. Sci. 1988, 38, 7755-7758
48. 2-An Experimental and Theoretical Study J. Alloys Compd. 2005, 400, 56-61
49. 2 Phys. Rev. Lett. 1984, 53, 202-205
50. Skorodumova, N. V.; Simak, S. I.; Lundqvist, B. I.; Abrikosov, I. A.; Johansson, B. Quantum Origin of the Oxygen Storage Capability of Ceria Phys. Rev. Lett. 2002, 89, 166601
51. 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, 217-229
52. Renaud, G. Oxide Surfaces and Metal/Oxide Interfaces Studied by Grazing Incidence X-ray Scattering Surf. Sci. 1998, 32, 1-90
53. 2 Surfaces from First-Principles Calculations Chem. Phys. Lett. 2004, 396, 384-392
54. 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, 22860-22867
55. 2 Surfaces and Prediction of Effects of Oxygen Partial Pressure and Temperature on Stabilities J. Chem. Phys. 2005, 123, 064701
56. 2(111) by Low-Energy Electron Diffraction J. Chem. Phys. 2013, 139, 114703
57. Hoppe, R. The Coordination Number-An "Inorganic Chameleon" Angew. Chem., Int. Ed. Engl. 1970, 9, 25-34
58. Hoppe, R. Effective Coordination Numbers (ECoN) and Mean Fictive Ionic Radii (MEFIR) Z. Kristallogr. 1979, 150, 23-52
59. n Compounds J. Appl. Phys. 2011, 109, 023502
60. n (n = 2-15) Clusters Phys. Rev. B: Condens. Matter Mater. Sci. 2012, 86, 125430
61. 13 Phys. Chem. Chem. Phys. 2011, 13, 17242-17248
62. Piotrowski, M. J.; Piquini, P.; Da Silva, J. L. F. Density Functional Theory Investigation of 3 d, 4 d, and 5 d 13-atom Metal Clusters Phys. Rev. B: Condens. Matter Mater. Sci. 2010, 81, 155446
63. Kumar, V.; Kawazoe, Y. Icosahedral Growth, Magnetic Behavior, and Adsorbate-Induced Metal-Nonmetal Transition in Palladium Clusters Phys. Rev. B: Condens. Matter Mater. Sci. 2002, 66, 144413
64. Fernández, E. M.; Soler, J. M.; Garzón, I. L.; Balbás, L. C. Trends in the Structure and Bonding of Noble Metal Clusters Phys. Rev. B: Condens. Matter Mater. Sci. 2004, 70, 165403
65. Zhang, W.; Xiao, L.; Hirata, Y.; Pawluk, T.; Wang, L. The Simple Cubic Structure of Ir Clusters and the Element Effect on Cluster Structures Chem. Phys. Lett. 2004, 383, 67-71
66. n Clusters (n = 2-14) Studied by First-Principles Calculations Phys. Rev. B: Condens. Matter Mater. Sci. 2007, 76, 045410
67. Kumar, V.; Kawazoe, Y. Evolution of Atomic and Electronic Structure of Pt Clusters: Planar, Layered, Pyramidal, Cage, Cubic, and Octahedral Growth Phys. Rev. B: Condens. Matter Mater. Sci. 2008, 77, 205418
68. Shannon, R. D.; Prewitt, C. T. Effective Ionic Radii in Oxides and Fluorides Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 1969, 25, 925-946
69. Zhang, C.; Michaelides, A.; Jenkins, S. J. Theory of Gold on Ceria Phys. Chem. Chem. Phys. 2011, 13, 22-33
70. Vayssilov, G. N.; Lykhach, Y.; Migani, A.; Staudt, T.; Petrova, G. P.; Tsud, N.; Skála, T.; Bruix, A.; Illas, F.; Prince, K. C. Support Nanostructure Boosts Oxygen Transfer to Catalytically Active Platinum Nanoparticles Nat. Mater. 2011, 10, 310-315
71. Häkkinen, H.; Moseler, M.; Landman, U. Bonding in Cu, Ag, and Au Clusters: Relativistic Effects, Trends, and Surprises Phys. Rev. Lett. 2002, 89, 033401