Do Au Atoms Titrate Ce3+ Ions at the CeO2-x(111) Surface?

Journal of Physical Chemistry C

Volumn 120, Issue 2, 2016, Pages 927-933

  Kos̈mider, Krzysztof ^a   Brázdová, Veronika ^d,e   Ganduglia Pirovano, M Verónica ^b   Pérez, Rubén ^a,c  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b INSTITUTO DE CATÁLISIS Y PETROLEOQUÍMICA   (Spain)

^c Ciudad Universitaria de Cantoblanco   (Spain)

^d LONDON CENTRE FOR NANOTECHNOLOGY   (United Kingdom)

^e UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING SITES; BINS; DENSITY FUNCTIONAL THEORY; IONS; SURFACE DEFECTS;

CATALYST SURFACES; COULOMB REPULSIONS; ELECTRON TRANSFER; HYBRID FUNCTIONAL; LATTICE STRAIN; POSITION MARKERS; SITE PREFERENCES; SUBSURFACE OXYGEN;

GOLD;

EID: 84955445013     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b05335     Document Type: Article

References (41)

1. Haruta, M.; Yamada, N.; Kobayashi, T.; Iijima, S. Gold Catalysts Prepared by Coprecipitation for Low-Temperature Oxidation of Hydrogen and of Carbon Monoxide J. Catal. 1989, 115, 301-309 10.1016/0021-9517(89)90034-1
2. Trovarelli, A. Catalysis by Ceria and Related Materials; Catalytic Science Series; Imperial College Press: London, 2002.
3. 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 10.1126/science.1085721
4. Rodriguez, J. A. Gold-Based Catalysts for the Water-Gas Shift Reaction: Active Sites and Reaction Mechanism Catal. Today 2011, 160, 3-10 10.1016/j.cattod.2010.06.030
5. Chen, M. S.; Goodman, D. W. The Structure of Catalytically Active Gold on Titania Science 2004, 306, 252-255 10.1126/science.1102420
6. 2(110) Phys. Rev. Lett. 2003, 90, 026101 10.1103/PhysRevLett.90.026101
7. 2 Catalyst Science 2011, 333, 736-739 10.1126/science.1207272
8. + Adatoms J. Am. Chem. Soc. 2009, 131, 10473-10483 10.1021/ja902109k
9. Vayssilov, G. N.; Lykhach, Y.; Migani, A.; Staudt, T.; Petrova, G. P.; Tsud, N.; Skala, T.; Bruix, A.; Illas, F.; Prince, K. C. et al. Support Nanostructure Boosts Oxygen Transfer to Catalytically Active Platinum Nanoparticles Nat. Mater. 2011, 10, 310-315 10.1038/nmat2976
10. 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 10.1021/cr3004949
11. 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. Rep. 2007, 62, 219-270 10.1016/j.surfrep.2007.03.002
12. 2(111) Phys. Rev. Lett. 2009, 102, 026101 10.1103/PhysRevLett.102.026101
13. Allen, J. P.; Watson, G. W. Occupation Matrix Control of d- and f-Electron Localisations Using DFT + U Phys. Chem. Chem. Phys. 2014, 16, 21016-21031 10.1039/C4CP01083C
14. 2 Powders J. Phys. Chem. C 2012, 116, 23547-23555 10.1021/jp3089325
15. x Nanoparticles J. Phys. Chem. C 2009, 113, 6042-6049 10.1021/jp9001753
16. 2(111) Studied by Reflection-Absorption Infrared Spectroscopy J. Phys. Chem. C 2009, 113, 10726-10730 10.1021/jp902564w
17. 2(111) Surface by Au Adatoms Phys. Rev. Lett. 2013, 111, 206101 10.1103/PhysRevLett.111.206101
18. Zhang, C.; Michaelides, A.; Jenkins, S. J. Theory of Gold on Ceria Phys. Chem. Chem. Phys. 2011, 13, 22-33 10.1039/C0CP01123A
19. 2(111) J. Chem. Phys. 2009, 131, 094702 10.1063/1.3216102
20. Hernandez, N. C.; Grau-Crespo, R.; de Leeuw, N. H.; Sanz, J. F. Electronic Charge Transfer Between Ceria Surfaces and Gold Adatoms: a GGA+U Investigation Phys. Chem. Chem. Phys. 2009, 11, 5246-5252 10.1039/b820373c
21. Jerratsch, J.-F.; Shao, X.; Nilius, N.; Freund, H.-J.; Popa, C.; Ganduglia-Pirovano, M. V.; Burow, A. M.; Sauer, J. Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Microscopy and Density-Functional Theory Phys. Rev. Lett. 2011, 106, 246801 10.1103/PhysRevLett.106.246801
22. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
23. Klimeš, J.; Bowler, D. R.; Michaelides, A. Chemical accuracy for the van der Waals density functional J. Phys.: Condens. Matter 2010, 22, 022201 10.1088/0953-8984/22/2/022201
24. 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. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
25. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
26. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215 10.1063/1.1564060
27. 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 10.1063/1.2404663
28. Perdew, J.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
29. Dudarev, S.; Botton, G.; Savrasov, S.; Humphreys, C.; Sutton, A. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 57, 1505-1509 10.1103/PhysRevB.57.1505
30. 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 10.1021/jp0511698
31. Cococcioni, M.; de Gironcoli, S. Linear Response Approach to The Calculation of The Effective Interaction Parameters in The LDA+ U Method Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71, 035105 10.1103/PhysRevB.71.035105
32. 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. Phys. 2007, 75, 045121 10.1103/PhysRevB.75.045121
33. Penschke, C.; Paier, J.; Sauer, J. Oligomeric Vanadium Oxide Species Supported on the CeO2(111) Surface: Structure and Reactivity Studied by Density Functional Theory J. Phys. Chem. C 2013, 117, 5274-5285 10.1021/jp400520j
34. Tosoni, S.; Boese, A. D.; Sauer, J. Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface J. Phys. Chem. C 2011, 115, 24871-24879 10.1021/jp2083538
35. Tonigold, K.; Gross, A. Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects J. Chem. Phys. 2010, 132, 224701 10.1063/1.3439691
36. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D.; Lundqvist, B. Van der Waals density functional for general geometries Phys. Rev. Lett. 2004, 92, 246401 10.1103/PhysRevLett.92.246401
37. 2(111) Surface Using Density-Functional and Statistical Calculations Phys. Rev. Lett. 2013, 110, 246101 10.1103/PhysRevLett.110.246101
38. 2(111) Phys. Rev. Lett. 2007, 99, 056101 10.1103/PhysRevLett.99.056101
39. 2(111): Origin and Implications Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79, 193401 10.1103/PhysRevB.79.193401
40. Murgida, G. E.; Ferrari, V.; Ganduglia-Pirovano, M. V.; Llois, A. M. Ordering of Oxygen Vacancies and Excess Charge Localization in Bulk Ceria: A DFT+U Study Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 115120 10.1103/PhysRevB.90.115120
41. Ganduglia-Pirovano, M. V. In Defects at Oxide Surfaces; Jupille, J.; Thornton, G., Eds.; Springer Series in Surface Sciences; Springer International Publishing: New York, 2015; Vol. 58, pp 149-190.