DFT study of the lewis acidities and relative hydrothermal stabilities of bec and bea zeolites substituted with Ti, Sn, and Ge

Journal of Physical Chemistry C

Volumn 119, Issue 8, 2015, Pages 4148-4157

  Montejo Valencia, Brian D ^a   Curet Arana, Marïa C ^a  

^a UNIVERSITY OF PUERTO RICO   (Puerto Rico)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; POLYMORPHISM; QUANTUM THEORY;

BEA ZEOLITES; BETA ZEOLITE; DFT STUDY; HYDROTHERMAL STABILITIES; LEWIS ACIDITY; POLARIZABLE CONTINUUM MODEL; QUANTUM-MECHANICAL CALCULATION; ZEOLITE BETA;

ZEOLITES;

EID: 84923974924     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp512269s     Document Type: Article

References (41)

1. Assary, R. S.; Curtiss, L. A.; Dumesic, J. A. Exploring Meerwein-Ponndorf-Verley Reduction Chemistry for Biomass Catalysis Using a First-Principles Approach ACS Catal. 2013, 3, 2694-2704
2. Moliner, M.; Román-Leshkov, Y.; Davis, M. E. Tin-Containing Zeolites Are Highly Active Catalysts for the Isomerization of Glucose in Water Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 6164-6168
3. Newsam, J. M.; Treacy, M. M. J.; Koetsier, W. T.; Gruyter, C. B. D. Structural Characterization of Zeolite Beta Proc. R. Soc. A 1988, 420, 375-405
4. Bare, S. R.; Kelly, S. D.; Sinkler, W.; Low, J. J.; Modica, F. S.; Valencia, S.; Corma, A.; Nemeth, L. T. Uniform Catalytic Site in Sn-β-Zeolite Determined Using X-Ray Absorption Fine Structure J. Am. Chem. Soc. 2005, 127, 12924-12932
5. Szostak, R.; Lillerud, K.; Stocker, M. Properties of Tschernichite, the Aluminum-Rich Mineral Analog of Zeolite Beta J. Catal. 1994, 148, 91-99
6. Szostak, R.; Pan, J. M.; Lillerudo, K. P. High-Resolution TEM Imaging of Extreme Faulting in Natural Zeolite Tschernichite J. Phys. Chem. 1995, 99, 2104-2109
7. Wolf, P.; Valla, M.; Rossini, A. J.; Comas-Vives, A.; Nüñez-Zarur, F.; Malaman, B.; Lesage, A.; Emsley, L.; Copéret, C.; Hermans, I. NMR Signatures of the Active Sites in Sn-β Zeolite Angew. Chem., Int. Ed. 2014, 53, 10179-10183
8. Moliner, M.; Corma, A. Advances in the Synthesis of Titanosilicates: From the Medium Pore TS-1 Zeolite to Highly-Accessible Ordered Materials Microporous Mesoporous Mater. 2014, 189, 31-40
9. Corma, A.; Navarro, M. T.; Rey, F.; Rius, J.; Valencia, S. Pure Polymorph C of Zeolite Beta Synthesized by Using Framework Isomorphous Substitution as a Structure-Directing Mechanism Angew. Chem., Int. Ed. 2001, 40, 2277-2280
10. Lee, F. Y.; Lv, L.; Su, F.; Liu, T.; Liu, Y.; Sow, C. H.; Zhao, X. S. Incorporation of Titanium into Polymorph C for Catalytic Epoxidation of Cyclohexene Microporous Mesoporous Mater. 2009, 124, 36-41
11. Moliner, M.; Serna, P.; Catin, A.; Sastre, G.; Diaz-Cabanas, M.; Corma, A. Synthesis of the Ti-Silicate Form of BEC Polymorph of β-Zeolite Assisted by Molecular Modeling J. Phys. Chem. C 2008, 112, 19547-19554
12. Cantïn, á.; Corma, A.; Dïaz-Cabañas, M. J.; Jordá, J. L.; Moliner, M.; Rey, F. Synthesis and Characterization of the All-Silica Pure Polymorph C and an Enriched Polymorph B Intergrowth of Zeolite Beta Angew. Chem., Int. Ed. 2006, 45, 8013-8015
13. Shetty, S.; Pal, S.; Kanhere, D. G.; Goursot, A. Structural, Electronic, and Bonding Properties of Zeolite Sn-Beta: A Periodic Density Functional Theory Study Chem.-Eur. J. 2006, 12, 518-523
14. St. Petkov, P.; Aleksandrov, H. A.; Valtchev, V.; Vayssilov, G. N. Framework Stability of Heteroatom-Substituted Forms of Extra-Large-Pore Ge-Silicate Molecular Sieves: The Case of ITQ-44 Chem. Mater. 2012, 24, 2509-2518
15. Shetty, S.; Kulkarni, B. S.; Kanhere, D. G.; Goursot, A.; Pal, S. A Comparative Study of Structural, Acidic and Hydrophilic Properties of Sn-BEA with Ti-BEA Using Periodic Density Functional Theory J. Phys. Chem. B 2008, 112, 2573-2579
16. Kulkarni, B. S.; Krishnamurty, S.; Pal, S. Probing Lewis Acidity and Reactivity of Sn- and Ti-Beta Zeolite Using Industrially Important Moieties: A Periodic Density Functional Study J. Mol. Catal. A: Chem. 2010, 329, 36-43
17. Yang, G.; Pidko, E. A.; Hensen, E. J. M. Structure, Stability, and Lewis Acidity of Mono and Double Ti, Zr, and Sn Framework Substitutions in BEA Zeolites: A Periodic Density Functional Theory Study J. Phys. Chem. C 2013, 117, 3976-3986
18. 4+-Doped Zeolites (M = Ti, Zr, Ge, Sn, Pb) as Well as Interactions with Probe Molecules: A DFT Study J. Mol. Catal. A: Chem. 2012, 363-364, 371-379
19. Boronat, M.; Corma, A.; Renz, M. Mechanism of the Meerwein-Ponndorf-Verley-Oppenauer (MPVO) Redox Equilibrium on Sn- and Zr-Beta Zeolite Catalysts J. Phys. Chem. B 2006, 110, 21168-21174
20. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
21. Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 45, 13244-13249
22. Chai, J.-D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
23. Sastre, G.; Vidal-Moya, J. a; Blasco, T.; Rius, J.; Jordá, J. L.; Navarro, M. T.; Rey, F.; Corma, A. Preferential Location of Ge Atoms in Polymorph C of Beta Zeolite (ITQ-17) and Their Structure-Directing Effect: A Computational, XRD, and NMR Spectroscopic Study Angew. Chem., Int. Ed. 2002, 41, 4722-4726
24. International Zeolite Association (IZA). http://izasc-mirror.la.asu.edu/fmi/xsl/IZA-SC/ftc-fw.xsl?-db=Atlas-main&-lay=fw&-max=25&STC=BEC&-find (accessed Jan 26, 2015).
25. Yang, G.; Lan, X.; Zhuang, J.; Ma, D.; Zhou, L.; Liu, X.; Han, X.; Bao, X. Acidity and Defect Sites in Titanium Silicalite Catalyst Appl. Catal., A 2008, 337, 58-65
26. x Reduction Pathway over BaNaY Zeolites Catal. Today 2008, 136, 64-75
27. Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for K to Au Including the Outermost Core Orbitals J. Chem. Phys. 1985, 82, 299-310
28. Andrae, D.; Häußermann, U.; Dolg, M.; Stoll, H.; Preuß, H. Energy-Adjusted Ab Initio Pseudopotentials for the Second and Third Row Transition Elements Theor. Chim. Acta 1990, 77, 123-141
29. Weinhold, F.; Carpenter, J. The Structure of Small Molecules and Ions; Naaman, R.; Vager, Z., Eds.; Plenum Press: New York, 1988; pp 227-236.
30. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.A., Gaussian 09, revision A.02, Gaussian, Inc.: Wallingford, CT, 2009.
31. Corma, A.; Domine, M. E.; Nemeth, L.; Valencia, S. Al-Free Sn-Beta Zeolite as a Catalyst for the Selective Reduction of Carbonyl Compounds (Meerwein-Ponndorf-Verley Reaction) J. Am. Chem. Soc. 2002, 124, 3194-3195
32. Schaffer, C. L.; Thomson, K. T. Density Functional Theory Investigation into Structure and Reactivity of Prenucleation Silica Species J. Phys. Chem. C 2008, 112, 12653-12662
33. Stare, J.; Henson, N. J.; Eckert, J. Mechanistic Aspects of Propene Epoxidation by Hydrogen Peroxide. Catalytic Role of Water Molecules, External Electric Field, and Zeolite Framework of TS-1 J. Chem. Inf. Model. 2009, 49, 833-846
34. Sastre, G.; Corma, A. Relation between Structure and Lewis Acidity of Ti-Beta and TS-1 Zeolites: A Quantum-Chemical Study Chem. Phys. Lett. 1999, 302, 447-753
35. Pearson, R. G. Chemical Hardness and Density Functional Theory J. Chem. Sci. 2005, 117, 369-377
36. Gamba, A.; Tabacchi, G.; Fois, E. TS-1 from First Principles J. Phys. Chem. A 2009, 113, 15006-15015
37. 2O and Relative Hydrothermal Stability Predicted by Binding Energies J. Mol. Catal. A: Chem. 2005, 237, 36-44
38. Corma, A.; Davis, M. E. Issues in the Synthesis of Crystalline Molecular Sieves: Towards the Crystallization of Low Framework-Density Structures ChemPhysChem 2004, 5, 304-313
39. Jiang, J.; Yu, J.; Corma, A. Extra-Large-Pore Zeolites: Bridging the Gap between Micro and Mesoporous Structures Angew. Chem., Int. Ed. 2010, 49, 3120-3145
40. Corma, A.; Domine, M.; Valencia, S. Water-Resistant Solid Lewis Acid Catalysts: Meerwein-Ponndorf-Verley and Oppenauer Reactions Catalyzed by Tin-Beta Zeolite J. Catal. 2003, 215, 294-304
41. Moliner, M.; Diaz-Cabanas, M.; Fornes, V.; Martinez, C.; Corma, A. Synthesis Methodology, Stability, Acidity, and Catalytic Behavior of the 18 × 10 Member Ring Pores ITQ-33 Zeolite J. Catal. 2008, 254, 101-109