Implications of transition state confinement within small voids for acid catalysis

Journal of Physical Chemistry C

Volumn 118, Issue 31, 2014, Pages 17787-17800

  Jones, Andrew J ^a   Zones, Stacey I ^a,b   Iglesia, Enrique ^a  

^a University of California   (United States)

^b CHEVRON ENERGY TECHNOLOGY COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; DIMERS; ENTHALPY; FUELS; MOLECULES; PROTONS; RATE CONSTANTS; VAN DER WAALS FORCES; ZEOLITES;

ADSORPTION ENTHALPIES; CONCOMITANT EFFECTS; ENTHALPIC STABILIZATION; FIRST-ORDER RATE CONSTANTS; LENNARD-JONES INTERACTION; MICROPOROUS ALUMINOSILICATES; MOLECULAR DIMENSIONS; PHYSISORPTION ENERGY;

STABILIZATION;

EID: 84905833802     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5050095     Document Type: Article

References (55)

1. Derouane, E. G. Shape Selectivity in Catalysis by Zeolites-the Nest Effect J. Catal. 1986, 100, 541-544
2. Gounder, R.; Iglesia, E. The Catalytic Diversity of Zeolites: Confinement and Solvation Effects within Voids of Molecular Dimensions Chem. Commun. 2013, 49, 3491-3509
3. Bhan, A.; Gounder, R.; Macht, J.; Iglesia, E. Entropy Considerations in Monomolecular Cracking of Alkanes on Acidic Zeolites J. Catal. 2008, 253, 221-224
4. Gounder, R.; Iglesia, E. Effects of Partial Confinement on the Specificity of Monomolecular Alkane Reactions for Acid Sites in Side Pockets of Mordenite Angew. Chem., Int. Ed. 2010, 49, 808-811
5. Gounder, R.; Iglesia, E. The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis Acc. Chem. Res. 2012, 45, 229-238
6. Xu, B.; Sievers, C.; Hong, S. B.; Prins, R.; van Bokhoven, J. A. Catalytic Activity of Bronsted Acid Sites in Zeolites: Intrinsic Activity, Rate-Limiting Step, and Influence of the Local Structure of the Acid Sites J. Catal. 2006, 244, 163-168
7. Foster, M. D.; Rivin, I.; Treacy, M. M. J.; Friedrichs, O. D. A Geometric Solution to the Largest-Free-Sphere Problem in Zeolite Frameworks Microporous Mesoporous Mater. 2006, 90, 32-38
8. Sastre, G.; Fornes, V.; Corma, A. On the Preferential Location of Al and Proton Siting in Zeolites: A Computational and Infrared Study J. Phys. Chem. B 2002, 106, 701-708
9. Dědeček, J.; Sobalík, Z.; Wichterlová, B. Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis Catal. Rev. 2012, 54, 135-223
10. Gorte, R. J. What Do We Know About the Acidity of Solid Acids ? Catal. Lett. 1999, 62, 1-13
11. Jones, A. J.; Carr, R. T.; Zones, S. I.; Iglesia, E. Acid Strength and Solvation in Catalysis by MFI Zeolites and Effects of the Identity, Concentration and Location of Framework Heteroatoms J. Catal. 2014, 312, 58-68
12. Parrillo, D. J.; Lee, C.; Gorte, R. J.; White, D.; Farneth, W. E. Comparison of the Acidic Properties of H-[Al]ZSM-5, H-[Fe]ZSM-5, and H-[Ga]ZSM-5 Using Microcalorimetry, Hexane Cracking, and Propene Oligomerization J. Phys. Chem. 1995, 99, 8745-8749
13. Brandle, M.; Sauer, J. Acidity Differences between Inorganic Solids Induced by Their Framework Structure. A Combined Quantum Mechanics Molecular Mechanics Ab Initio Study on Zeolites J. Am. Chem. Soc. 1998, 120, 1556-1570
14. Rigby, A. M.; Kramer, G. J.; van Santen, R. A. Mechanisms of Hydrocarbon Conversion in Zeolites: A Quantum Mechanical Study J. Catal. 1997, 170, 1-10
15. Derouane, E. G. On the Physical State of Molecules in Microporous Solids Microporous Mesoporous Mater. 2007, 104, 46-51
16. Carr, R. T.; Neurock, M.; Iglesia, E. Catalytic Consequences of Acid Strength in the Conversion of Methanol to Dimethyl Ether J. Catal. 2011, 278, 78-93
17. Gounder, R.; Jones, A. J.; Carr, R. T.; Iglesia, E. Solvation and Acid Strength Effects on Catalysis by Faujasite Zeolites J. Catal. 2012, 286, 214-223
18. Skeels, G. W.; Breck, D. W. Silicon Substituted Y Zeolite Composition Lz-210. 4,711,770, December 8, 1987.
19. 6 Treatments. 1. Physicochemical Characterization Appl. Catal. 1990, 59, 267-274
20. Elomari, S. Hydrocarbon Conversion Using Zeolite SSZ-53. 6,841,063, January 11, 2005.
21. Zones, S. I.; Benin, A.; Hwang, S.-J.; Xie, D.; Elomari, S.; Hsieh, M.-F. Studies of Aluminum Reinsertion into Borosilicate Zeolites with Intersecting Channels of 10- and 12-Ring Channel Systems J. Am. Chem. Soc. 2014, 136, 1462-1471
22. Lobo, R. F.; Zones, S. I.; Medrud, R. C. Synthesis and Rietveld Refinement of the Small-Pore Zeolite SSZ-16 Chem. Mater. 1996, 8, 2409-2411
23. Zones, S. I.; Zhang, G.; Krishna, K. R.; Biscardi, J. A.; Marcantonio, P.; Vittoratos, E. Preparing Small Crystal SSZ-32 and Its Use in a Hydrocarbon Conversion Process. 7,390,763, June 24, 2008.
24. Zones, S. I. Synthesis of Pentasil Zeolites from Sodium Silicate Solutions in the Presence of Quaternary Imidazole Compounds Zeolites 1989, 9, 458-467
25. Emeis, C. A. Determination of Integrated Molar Extinction Coefficients for Infrared Absorption Bands of Pyridine Adsorbed on Solid Acid Catalysts J. Catal. 1993, 141, 347-354
26. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
27. 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, 15-50
28. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
29. Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1994, 49, 14251-14269
30. Lee, K.; Murray, é. D.; Kong, L.; Lundqvist, B. I.; Langreth, D. C. Higher-Accuracy van der Waals Density Functional Phys. Rev. B 2010, 82, 081101
31. Murray, E. D.; Lee, K.; Langreth, D. C. Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules J. Chem. Theory Comput. 2009, 5, 2754-2762
32. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
33. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
34. Van Koningsveld, H.; Van Bekkum, H.; Jansen, J. C. On the Location and Disorder of the Tetrapropylammonium (TPA) Ion in Zeolite ZSM-5 with Improved Framework Accuracy Acta Crystallogr., Sect. B 1987, 43, 127-132
35. Olson, D. H.; Kokotailo, G. T.; Lawton, S. L.; Meier, W. M. Crystal-Structure and Structure-Related Properties of ZSM-5 J. Phys. Chem. 1981, 85, 2238-2243
36. Baerlocher, C.; McCusker, L. B. Database of Zeolite Structures. http://www.iza-structure.org/databases/ (accessed January 8, 2014).
37. Newsam, J. M.; Treacy, M. M. J.; Koetsier, W. T.; Gruyter, C. B. D. Structural Characterization of Zeolite Beta Proc. R. Soc. London, A 1988, 420, 375-405
38. Materials Studio, 6.0; Accelrys Software Incorporated, San Diego, 2011.
39. Marler, B.; Deroche, C.; Gies, H.; Fyfe, C. A.; Grondey, H.; Kokotailo, G. T.; Feng, Y.; Ernst, S.; Weitkamp, J.; Cox, D. E. The Structure of Zeolite ZSM-23 (MTT) Refined from Synchrotron X-Ray Powder Data J. Appl. Crystallogr. 1993, 26, 636-644
40. De Moor, B. A.; Reyniers, M. F.; Gobin, O. C.; Lercher, J. A.; Marin, G. B. Adsorption of C2-C8 N-Alkanes in Zeolites J. Phys. Chem. C 2011, 115, 1204-1219
41. De Moor, B. A.; Reyniers, M.-F. O.; Sierka, M.; Sauer, J.; Marin, G. B. Physisorption and Chemisorption of Hydrocarbons in H-Fau Using QM-POT(MP2//B3LYP) Calculations J. Phys. Chem. C 2008, 112, 11796-11812
42. Willems, T. F.; Rycroft, C. H.; Kazi, M.; Meza, J. C.; Haranczyk, M. Algorithms and Tools for High-Throughput Geometry-Based Analysis of Crystalline Porous Materials Microporous Mesoporous Mater. 2012, 149, 134-141
43. Haranczyk, M. Zeo++. http://www.carboncapturematerials.org/Zeo++.
44. Madon, R. J.; Iglesia, E. Catalytic Reaction Rates in Thermodynamically Non-Ideal Systems J. Mol. Catal. A: Chem. 2000, 163, 189-204
45. Baertsch, C. D.; Komala, K. T.; Chua, Y. H.; Iglesia, E. Genesis of Bronsted Acid Sites During Dehydration of 2-Butanol on Tungsten Oxide Catalysts J. Catal. 2002, 205, 44-57
46. Hunter, E. P. L.; Lias, S. G. Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update J. Phys. Chem. Ref. Data 1998, 27, 413-656
47. Ravenelle, R. M.; Schüβler, F.; D'Amico, A.; Danilina, N.; van Bokhoven, J. A.; Lercher, J. A.; Jones, C. W.; Sievers, C. Stability of Zeolites in Hot Liquid Water J. Phys. Chem. C 2010, 114, 19582-19595
48. Xu, B.; Rotunno, F.; Bordiga, S.; Prins, R.; van Bokhoven, J. A. Reversibility of Structural Collapse in Zeolite Y: Alkane Cracking and Characterization J. Catal. 2006, 241, 66-73
49. Bourgeat-Lami, E.; Massiani, P.; Di Renzo, F.; Espiau, P.; Fajula, F.; Des Courières, T. Study of the State of Aluminium in Zeolite-B Appl. Catal. 1991, 72, 139-152
50. 8O with H-Y, H-ZSM-5 and H-Mordenite: Comparison with Analogous Adducts Formed on the H-Nafion Superacidic Membrane J. Chem. Soc., Faraday Trans. 1996, 92, 4863-4875
51. Ramachandran, C. E.; Williams, B. A.; van Bokhoven, J. A.; Miller, J. T. Observation of a Compensation Relation for N-Hexane Adsorption in Zeolites with Different Structures: Implications for Catalytic Activity J. Catal. 2005, 233, 100-108
52. Eichler, U.; Brandle, M.; Sauer, J. Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics Interatomic Potential Function Approach J. Phys. Chem. B 1997, 101, 10035-10050
53. Higgins, J. B.; LaPierre, R. B.; Schlenker, J. L.; Rohrman, A. C.; Wood, J. D.; Kerr, G. T.; Rohrbaugh, W. J. The Framework Topology of Zeolite Beta Zeolites 1988, 8, 446-452
54. 27Al NMR and DFT/MM Calculations Phys. Chem. Chem. Phys. 2009, 11, 1237-1247
55. Pophale, R.; Cheeseman, P. A.; Deem, M. W. A Database of New Zeolite-Like Materials Phys. Chem. Chem. Phys. 2011, 13, 12407-12412