Local electric field effect of TMI (Fe, Co, Cu)-BEA on N2O direct dissociation

Journal of Physical Chemistry C

Volumn 118, Issue 20, 2014, Pages 10944-10956

  Liu, Ning ^a   Zhang, Runduo ^a   Li, Yaping ^a   Chen, Biaohua ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CATALYSIS; CATALYSTS; MOLECULAR ORBITALS;

CATALYTIC REACTIONS; DIFFUSE REFLECTANCE; DIRECT DECOMPOSITION; FORMATION MECHANISM; FOURIER TRANSFORM SPECTRA; FRONTIER MOLECULAR ORBITALS; LOCAL ELECTRIC FIELD; PHYSIC-CHEMICAL PROPERTIES;

ELECTRIC FIELD EFFECTS;

EID: 84901373485     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5023949     Document Type: Article

References (48)

1. Kapteijn, F.; Rodriguez-Mirasol, J.; Moulijn, J. A. Heterogeneous Catalytic Decomposition of Nitrous Oxide Appl. Catal., B 1996, 9, 25-64 (Pubitemid 26369040)
2. 2O in Nitric Acid Production: Where Do We Stand Today? Appl. Catal., B 2003, 44, 117-151 (Pubitemid 36941302)
3. Li, Y. J.; Armor, J. N. Catalytic Decomposition of Nitrous Oxide on Metal Exchanged Zeolites Appl. Catal., B 1992, 1, L21-L29
4. Wood, B. R.; Reimer, J. A.; Bell, A. T.; Janicke, M. T.; Ott, K. C. Nitrous Oxide Decomposition and Surface Oxygen Formation on Fe-ZSM-5 J. Catal. 2004, 224, 148-155
5. 2O Decomposition over Iron-Containing Zeolites Prepared by Different Methods: A Comparison of the Reaction Mechanism J. Catal. 2004, 224, 429-440
6. 2O Decomposition on Active Sites With Different Nature: Effect of High Temperature Treatment of Fe/ZSM-5 J. Catal. 2006, 238, 186-195 (Pubitemid 43112453)
7. 2O from Industrial Gaseous Streams by Selective Adsorption over Metal-Exchanged Zeolites Ind. Eng. Chem. Res. 2000, 39, 131-137 (Pubitemid 30048747)
8. 2 J. Am. Chem. Soc. 2002, 124, 4058-4067 (Pubitemid 34326441)
9. 2+ Exchanged Zeolites Microporous Mesoporous Mater. 2006, 91, 187-195
10. Zicovich-Wilson, C. M.; Corma, A.; Viruela, P. Electronic Confinement of Molecules in Microscopic Pores. A New Concept Which Contributes to Explain the Catalytic Activity of Zeolites J. Phys. Chem. 1994, 98, 10863-10870
11. Lesthaeghe, D.; Sterck, B. D.; van Speybroeck, V.; Marin, G. B.; Waroquier, M. Zeolite Shape-Selectivity in the Gem-Methylation of Aromatic Hydrocarbons Angew. Chem., Int. Ed. 2007, 46, 1311-1314 (Pubitemid 46981383)
12. Goursot, A.; Coq, B.; Fajula, F. Toward a Molecular Description of Heterogeneous Catalysis: Transition Metal Ions in Zeolites J. Catal. 2003, 216, 324-332
13. Maihom, T.; Wannakao, S.; Boekfa, B.; Limtrakul, J. Density Functional Study of the Activity of Gold-Supported ZSM-5 Zeolites for Nitrous Oxide Decomposition Chem. Phys. Lett. 2013, 556, 217-224
14. 2 and CO Adsorption on Na Zeolites J. Chem. Soc., Faraday Trans. 1994, 90, 3367-3372
15. Li, P.; Xiang, Y.; Grassian, V. H.; Larsen, S. C. CO Adsorption as a Probe of Acid Sites and the Electric Field in Alkaline Earth Exchanged Zeolite Beta Using FT-IR and Ab Intio Quantum J. Phys. Chem. B 1999, 103, 5058-5062 (Pubitemid 129702587)
16. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
17. Heyden, A.; Peters, B.; Bell, A. T.; Keil, F. J. Comprehensive DFT Study of Nitrous Oxide Decomposition over Fe-ZSM-5 J. Phys. Chem. B 2005, 109, 1857-1873 (Pubitemid 40213188)
18. Heyden, A.; Hansen, N.; Bell, A. T.; Keil, F. J. Nitrous Oxide Decomposition over Fe-ZSM-5 in the Presence of Nitric Oxide: A Comprehensive DFT Study J. Phys. Chem. B 2006, 110, 17096-17114 (Pubitemid 44418883)
19. 2O Decomposition on Fe- and Co-ZSM-5: A Density Functional Study Catal. Today 2008, 137, 410-417
20. Kramer, G. J.; de Man, A. J. M.; van Santen, R. A. Zeolites Versus Aluminosilicate Clusters: the Validity of a Local Description J. Am. Chem. Soc. 1991, 113, 6435-6441
21. x Catalysts J. Phys. Chem. 1996, 100, 19518-19524 (Pubitemid 126786994)
22. 2O Reactions J. Phys. Chem. A 2001, 105, 5479-5485 (Pubitemid 35381684)
23. 2O Chem. Phys. Lett. 2006, 430, 265-270
24. + Ions in CuZSM-5 and CuMCM-41 Catal. Today 2004, 90, 109-114
25. Ajay, M.; Joshi, W.; Nicholas, D.; Thomson, K. T. Interaction of Carbon Monoxide with Small Gold Clusters inside TS-1 Pores J. Phys. Chem. C 2007, 111, 11424-11436 (Pubitemid 47317536)
26. Pacchioni, G.; Lomas, J. R.; Illas, F. Electric Field Effects in Heterogeneous Catalysis J. Mol. Catal. A: Chem. 1997, 119, 263-273 (Pubitemid 27266219)
27. - Ion J. Phys. Chem. 1996, 100, 14776-14785 (Pubitemid 126787173)
28. Chen, B.; Liu, N.; Liu, X.; Zhang, R.; Li, Y.; Li, Y.; Sun, X. Study on the Direct Decomposition of Nitrous Oxide over Fe-BEA Zeolites: From Experiment to Theory Catal. Today 2011, 175, 245-255
29. Liu, N.; Zhang, R.; Chen, B.; Li, Y.; Li, Y. Comparative Study on the Direct Decomposition of Nitrous Oxide over M (Fe, Co, Cu)-BEA zeolites J. Catal. 2012, 294, 99-112
30. Liu, N.; Chen, B.; Li, Y.; Zhang, R.; Liang, X.; Li, Y.; Lei, Z. Charge Transfer Analysis on the Direct Decomposition of Nitrous Oxide over Fe-BEA Zeolite: An Experimental and Density Functional Study J. Phys. Chem. C 2011, 115, 12883-12890
31. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.;. Gaussian 03, Revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
32. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
33. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
34. Uzunova, E. L.; Mikosch, H. Adsorption and Activation of Ethane in Transition Metal Exchanged Zeolite Clinoptilolite: a Density Functional Study ACS Catal. 2013, 3, 2759-2767
35. Moors, S. L. C.; Wispelaere, K. D.; der Mynsbrugge, J. V.; Waroquier, M.; Speybroeck, V. V. Molecular Dynamic Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5 ACS Catal. 2013, 3, 2556-2567
36. 2O System J. Phys. Chem. B 2004, 108, 3573-3583
37. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamic Simulations J. Am. Chem. Soc. 1992, 114, 10024-10035
38. 2O Decomposition Energies in Fe/ZSM-5 J. Catal. 2006, 243, 438-441 (Pubitemid 44415852)
39. Panov, G. I.; Kharitonov, A. S.; Sobolev, V. T. Oxidative Hydroxylation using Dinitrogen Monoxide: A Possible Route for Organic Synthesis over Zeolites Appl. Catal., A 1993, 98, 1-20
40. Morales, E. M.; Zicovich-Wilson, C. M.; Sánchez Sánchez, J. E.; Alvarez, L. J. Charge Distribution in NaY Zeolite from Charge-Transfer Molecular Dynamics Chem. Phys. Lett. 2000, 327, 224-229
41. Panov, G. I.; Sobolev, V. I.; Dubkov, K. A.; Parmon, V. N.; Ovanesyan, N. S.; Shilov, A. E.; Shteinman, A. A. Iron Complexes in Zeolites as a New Model of Methane Monooxygenase Catal. Lett. 1997, 61, 251-258 (Pubitemid 127723565)
42. Panov, G. I.; Uriarte, A. K.; Rodkin, M. A.; Sobolev, V. I. Generation of Active Oxygen Species on Solid Surfaces. Opportunity for Novel Oxidation Technologies over Zeolites Catal. Today 1998, 41, 365-385 (Pubitemid 128408776)
43. Miller, T. M.; Grassian, V. H. Environmental Catalysis: Adsorption and Decomposition of Nitrous Oxide on Zirconia J. Am. Chem. Soc. 1995, 117, 10969-10975 (Pubitemid 126634518)
44. 2O Molecule Adsorbed in NaA Zeolite J. Chem. Phys. 1995, 102, 6990-6999
45. Lamberti, C.; Bordiga, S.; Geobaldo, F.; Zecchina, A. Stretching Frequencies of Cation-CO Adducts in Alkali-Metal Exchanged Zeolites: An Elementary Electrostatic Approach J. Chem. Phys. 1995, 103, 3158-3165
46. Goursot, A.; Vasilyev, V.; Arbuznikov, A. Modeling of Adsorption Properties of Zeolites: Correlation with the Structure J. Phys. Chem. B 1997, 101, 6420-6428 (Pubitemid 127591297)
47. Zecchina, A.; Cerruti, L.; Borello, E. An Infrared Study of Nitrous Oxide Adsorption on α-Chromia J. Catal. 1972, 25, 55-64
48. Berlier, G.; Spoto, G.; Bordiga, S. Evolution of Extraframework Iron Species in Fe Silicalite: 1. Effect of Fe Content, Activation Temperature, and Interaction with Redox Agents J. Catal. 2002, 208, 64-82