Homolytic products from heterolytic paths in H2 dissociation on metal oxides: The example of CeO2

Journal of Physical Chemistry C

Volumn 118, Issue 20, 2014, Pages 10921-10926

  García Melchor, Max ^a   López, Núria ^a  

^a INSTITUTE OF CHEMICAL RESEARCH OF CATALONIA ICIQ   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGENATION; METAL IONS; SPECTROSCOPY;

CHARGE SEPARATIONS; HETEROLYTIC DISSOCIATION; INFRARED SPECTRUM; LATTICE EXPANSION; METAL OXIDES; NON-REDUCIBLE; REDUCIBLE OXIDES; SELECTIVE HYDROGENATION;

DISSOCIATION;

EID: 84901314124     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp502309r     Document Type: Article

References (53)

1. Más-Ballesté, R.; Lledós, A. In Comprehensive Inorganic Chemistry II: From Elements to Applications; Reedijk, J., Poeppelmeier, K., Eds.; Elsevier: Oxford, UK, 2013; Vol. 9, Chapter 9.27, p 727.
2. Henrich, V. E.; Cox, P. A. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, UK, 1994; Chapter 6, p 247.
3. Fierro, J. L. G. Metal Oxides: Chemistry and Applications; CRC Press: Boca Raton, FL, 2006.
4. 2 Adsorbed on MgO in the 300-20 K Interval J. Phys. Chem. B 2004, 108, 16174-16186
5. 2 Dissociation on Nanostructured MgO(001) Films As a Function of the Metal Support J. Phys. Chem. C 2013, 117, 10623-10629
6. 4 on γ-Alumina as a Structural Probe for Defect Sites J. Phys. Chem. B 2006, 110, 23944-23950 (Pubitemid 46065832)
7. Binet, C.; Daturi, M.; Lavalley, J.-C. IR Study of Polycrystalline Ceria Properties in Oxidised and Reduced States Catal. Today 1999, 50, 207-225 (Pubitemid 129587159)
8. 2 ChemPhysChem 2007, 8, 849-855
9. 2(110) Surf. Sci. 2003, 524, 49-62
10. Deluga, G. A.; Salge, J. R.; Schmidt, L. D.; Verykios, X. E. Renewable Hydrogen from Ethanol by Autothermal Reforming Science 2004, 303, 993-997 (Pubitemid 38209699)
11. Zhang, B.; Tang, X.; Li, Y.; Xu, Y.; Shen, W. Hydrogen Production from Steam Reforming of Ethanol and Glycerol over Ceria-Supported Metal Catalysts Int. J. Hydrogen Energy 2007, 32, 2367-2373 (Pubitemid 47302614)
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 (Pubitemid 36994798)
13. Rodríguez, J. A.; Hanson, J. C.; Stacchiola, D.; Senanayake, S. D. In Situ/Operando Studies for the Production of Hydrogen through the Water-Gas Shift on Metal Oxide Catalysts Phys. Chem. Chem. Phys. 2013, 15, 12004-12025
14. Vilé, G.; Bridier, B.; Wichert, J.; Pérez-Ramírez, J. Ceria in Hydrogenation Catalysis: High Selectivity in the Conversion of Alkynes to Olefins Angew. Chem., Int. Ed. 2012, 51, 8620-8623
15. 2 as a Catalyst for Partial Alkyne Hydrogenation J. Phys. Chem. C 2014, 118, 5352-5360
16. Trovarelli, A. Catalysis by Ceria and Related Materials; Imperial College Press: London, UK, 2002; p 528.
17. Murray, E. P.; Tsai, T.; Barnett, S. A. A Direct-Methane Fuel Cell with a Ceria-based Anode Nature 1999, 400, 649-651
18. McIntosh, S.; Gorte, R. J. Direct Hydrocarbon Solid Oxide Fuel Cells Chem. Rev. 2004, 104, 4845-4866
19. 2 J. Catal. 2012, 286, 287-297
20. 2 Catalysts in Technical Form for Sustainable Chlorine Production Appl. Catal., B 2013, 132-133, 123-131
21. 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
22. 2 by Hydrogen. Magnetic Susceptibility and Fourier-transform Infrared, Ultraviolet and X-ray Photoelectron Spectroscopy Measurements J. Chem. Soc., Faraday Trans. 1991, 87, 1601-1609
23. Boaro, M.; Vicario, M.; de Leitenburg, C.; Dolcetti, G.; Trovarelli, A. The Use of Temperature-Programmed and Dynamic/Transient Methods in Catalysis: Characterization of Ceria-based, Model Three-Way Catalysts Catal. Today 2003, 77, 407-417
24. 2 Surfaces J. Catal. 2013, 297, 193-201
25. Jacox, M. E. Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules. Supplement B J. Phys. Chem. Ref. Data, Suppl. B 2003, 32, 1-441
26. 2 J. Am. Chem. Soc. 2001, 123, 6609-6611
27. Vicario, G.; Balducci, G.; Fabris, S.; de Gironcoli, S.; Baroni, S. Interaction of Hydrogen with Cerium Oxide Surfaces: A Quantum Mechanical Computational Study J. Phys. Chem. B 2006, 110, 19380-19385 (Pubitemid 44641856)
28. 2 (111) Surfaces: Density Functional Theory Calculations J. Phys. Chem. C 2007, 111, 15337-15341 (Pubitemid 350064047)
29. 2(111) Surface J. Phys. Chem. C 2012, 116, 2411-2424
30. 2 Using Ultra Accelerated Quantum Chemical Molecular Dynamic Study Catal. Today 2011, 164, 9-15
31. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
32. Kresse, G.; Furthmuller, 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 (Pubitemid 126412269)
33. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
34. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 (Pubitemid 126631804)
35. 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, 1505-1509 (Pubitemid 128476772)
36. 2(111) Phys. Rev. Lett. 2009, 102, 026101-4
37. 2(111) Surface with van der Waals and Hybrid Density Functionals J. Phys. Chem. C 2012, 116, 13584-13593
38. Farra, R.; García-Melchor, M.; Eichelbaum, M.; Hashagen, M.; Frandsen, W.; Allan, J.; Girgsdies, F.; Szentmiklósi, L.; López, N.; Teschner, D. Promoted Ceria: A Structural, Catalytic, and Computational Study ACS Catal. 2013, 3, 2256-2268
39. 20 J. Solid State Chem. 1999, 147, 485-500
40. 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, 045121-10
41. Henkelman, G.; Arnaldsson, A.; Jónsson, H. A Fast and Robust Algorithm for Bader Decomposition of Charge Density Comput. Mater. Sci. 2006, 36, 354-360 (Pubitemid 44382438)
42. Sanville, E.; Kenny, S. D.; Smith, R.; Henkelman, G. Improved Grid-based Algorithm for Bader Charge Allocation J. Comput. Chem. 2007, 28, 899-908 (Pubitemid 46491698)
43. Tang, W.; Sanville, E.; Henkelman, G. A Grid-Based Bader Analysis Algorithm without Lattice Bias J. Phys.: Condens. Matter 2009, 21, 084204-11
44. 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 (Pubitemid 32076883)
45. 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, 224106-5
46. Wischert, R.; Laurent, P.; Copéret, C.; Delbecq, F.; Sautet, P. γ-Alumina: The Essential and Unexpected Role of Water for the Structure, Stability, and Reactivity of "Defect" Sites J. Am. Chem. Soc. 2012, 134, 14430-14449
47. Wiberg, N. Holleman-Wiberg's Inorganic Chemistry; Academic Press: London, UK, 2001; p 1924.
48. Metiu, H.; Chrétien, S.; Hu, Z.; Li, B.; Sun, X. Chemistry of Lewis Acid-Base Pairs on Oxide Surfaces J. Phys. Chem. C 2012, 116, 10439-10450
49. 2 with Strained Rings at the Silica Surface from Ab Initio Calculations J. Non-Cryst. Solids 2000, 271, 56-63
50. Zhu, H.-Z.; Lu, Y.-M.; Fan, F.-J.; Yu, S.-H. Selective Hydrogenation of Nitroaromatics by Ceria Nanorods Nanoscale 2013, 5, 7219-7223
51. Amakawa, K.; Sun, L.; Guo, C.; Hävecker, M.; Kube, P.; Wachs, I. E.; Lwin, S.; Frenkel, A. I.; Patlolla, A.; Hermann, K. How Strain Affects the Reactivity of Surface Metal Oxide Catalysts Angew. Chem., Int. Ed. 2013, 52, 13553-13557
52. Akhade, S. A.; Kitchin, J. R. Effects of Strain, d-Band Filling, and Oxidation State on the Surface Electronic Structure and Reactivity of 3d Perovskite Surfaces J. Chem. Phys. 2012, 137, 084703-9
53. McFarland, E. W.; Metiu, H. Catalysis by Doped Oxides Chem. Rev. 2013, 113, 4391-4427