Methanol to dimethyl ether over ZSM-22: A periodic density functional theory study

ACS Catalysis

Volumn 3, Issue 4, 2013, Pages 735-745

  Moses, Poul Georg ^a,b,c   Nørskov, Jens K ^a,b  

^a Stanford University   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c HALDOR TOPSØE A S   (Denmark)

Author keywords

acidity; DME,DFT; kinetics; zeolites; ZSM 22

Indexed keywords

DISSOCIATIVE PATHWAYS; DME,DFT; LINEAR CORRELATION; METHANOL TO DIMETHYL ETHERS; PERIODIC DENSITY FUNCTIONAL THEORY; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS; WATER ADSORPTION; ZSM-22;

ACIDITY; ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENZYME KINETICS; FUELS; ZEOLITES;

METHANOL;

EID: 84875944382     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs300722w     Document Type: Article

References (54)

1. Semelsberger, T. A.; Borup, R. L.; Greene, H. L. Dimethyl ether (DME) as an alternative fuel J. Power Sources 2006, 156 (2) 497-511
2. Arcoumanis, C.; Bae, C.; Crookes, R.; Kinoshita, E. The potential of di-methyl ether (DME) as an alternative fuel for compression-ignition engines: A review Fuel 2008, 87 (7) 1014-1030
3. Larson, E. D.; Yang, H. Dimethyl ether (DME) from coal as a household cooking fuel in China Energy Sustainable Dev. 2004, 8 (3) 115-126
4. Xu, M.; Lunsford, J. H.; Goodman, D. W.; Bhattacharyya, A. Synthesis of dimethyl ether (DME) from methanol over solid-acid catalysts Appl. Catal., A 1997, 149 (2) 289-301
5. Yaripour, F.; Baghaei, F.; Schmidt, I.; Perregaard, J. Catalytic dehydration of methanol to dimethyl ether (DME) over solid-acid catalysts Catal. Commun. 2005, 6 (2) 147-152
6. Blaszkowski, S. R.; Van Santen, R. A. Theoretical study of the mechanism of surface methoxy and dimethyl ether formation from methanol catalyzed by zeolitic protons J. Phys. Chem. B 1997, 101 (13) 2292-2305
7. 3-alumina catalyst J. Phys. Chem. 1993, 97 (24) 6425-6435
8. Kubelkova, L.; Novakova, J.; Nedomova, K. Reactivity of surface species on zeolites in methanol conversion J. Catal. 1990, 124 (2) 441-450
9. Spivey, J. J. Review: Dehydration catalysts for the methanol/dimethyl ether reaction Chem. Eng. Commun. 1991, 110, 123-142
10. Carr, R. T.; Neurock, M.; Iglesia, E. Catalytic consequences of acid strength in the conversion of methanol to dimethyl ether J. Catal. 2011, 278 (1) 78-93
11. Shah, R.; Gale, J. D.; Payne, M. C. In situ study of reactive intermediates of methanol in zeolites from first principles calculations J. Phys. Chem. B 1997, 101 (24) 4787-4797
12. Sandre, E.; Payne, M. C.; Gale, J. D. First principles location of the transition state for formation of dimethyl ether in a zeolite Chem. Commun. 1998, 22, 2445-2446
13. Lesthaeghe, D.; Van Speybroeck, V.; Marin, G. B.; Waroquier, M. Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process Angew. Chem., Int. Ed. 2006, 45 (11) 1714-1719
14. Sinclair, P. E.; Catlow, C. R. A. Density functional theory calculations of adsorption and reactivity of methanol at alumino-silicate Brønsted acid centres J. Chem. Soc., Faraday Trans. 1997, 93 (2) 333-345
15. Svelle, S.; Visur, M.; Olsbye, U.; Saepurahman; Bjørgen, M. Mechanistic aspects of the zeolite catalyzed methylation of alkenes and aromatics with methanol: A review Top. Catal. 2011, 54 (13-15) 897-906
16. Jiang, Y.; Hunger, M.; Wang, W. On the reactivity of surface methoxy species in acidic zeolites J. Am. Chem. Soc. 2006, 128 (35) 11679-11692
17. Tuma, C.; Sauer, J. Treating dispersion effects in extended systems by hybrid MP2:DFT calculations-Protonation of isobutene in zeolite ferrierite Phys. Chem. Chem. Phys. 2006, 8 (34) 3955-3965
18. Hytha, M.; Stich, I.; Gale, J. D.; Terakura, K.; Payne, M. C. Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites Chem.-Eur. J. 2001, 7 (12) 2521-2527
19. Shah, R.; Gale, J. D.; Payne, M. C. Methanol adsorption in zeolites-A first-principles study J. Phys. Chem. 1996, 100 (28) 11688-11697
20. Shah, R.; Payne, M. C.; Lee, M. H.; Gale, J. D. Understanding the catalytic behavior of zeolites: A first-principles study of the adsorption of methanol Science 1996, 271 (5254) 1395-1397
21. Stich, I.; Gale, J. D.; Terakura, K.; Payne, M. C. Role of the Zeolitic Environment in Catalytic Activation of Methanol J. Am. Chem. Soc. 1999, 121 (14) 3292-3302
22. Vos, A. M.; Rozanska, X.; Schoonheydt, R. A.; Van Santen, R. A.; Hutschka, F.; Hafner, J. A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite J. Am. Chem. Soc. 2001, 123 (12) 2799-2809
23. Teketel, S.; Olsbye, U.; Lillerud, K. P.; Beato, P.; Svelle, S. Selectivity control through fundamental mechanistic insight in the conversion of methanol to hydrocarbons over zeolites Microporous Mesoporous Mater. 2010, 136 (1-3) 33-41
24. Li, J.; Wei, Y.; Liu, G.; Qi, Y.; Tian, P.; Li, B.; He, Y.; Liu, Z. Comparative study of MTO conversion over SAPO-34, H-ZSM-5 and H-ZSM-22: Correlating catalytic performance and reaction mechanism to zeolite topology Catal. Today 2011, 171 (1) 221-228
25. Verboekend, D.; Thomas, K.; Milina, M.; Mitchell, S.; Perez-Ramirez, J.; Gilson, J. P. Towards more efficient monodimensional zeolite catalysts: N-alkane hydro-isomerisation on hierarchical ZSM-22 Catal. Sci. Technol. 2011, 1 (8) 1331-1335
26. Teketel, S.; Svelle, S.; Lillerud, K. P.; Olsbye, U. Shape-Selective Conversion of Methanol to Hydrocarbons Over 10-Ring Unidirectional-Channel Acidic H-ZSM-22 ChemCatChem 2009, 1 (1) 78-81
27. Cui, Z. M.; Liu, Q.; Song, W. G.; Wan, L. J. Insights into the mechanism of methanol-to-olefin conversion at zeolites with systematically selected framework structures Angew. Chem., Int. Ed. 2006, 45 (39) 6512-6515
28. Cui, Z. M.; Liu, Q.; Ma, Z.; Bian, S. W.; Song, W. G. Direct observation of olefin homologations on zeolite ZSM-22 and its implications to methanol to olefin conversion J. Catal. 2008, 258 (1) 83-86
29. Cui, Z. M.; Liu, Q.; Bain, S. W.; Zhuo, M.; Song, W. G. The role of methoxy groups in methanol to olefin conversion J. Phys. Chem. C 2008, 112 (7) 2685-2688
30. 2, ZSM-22, ZSM-23, and EU-1 zeolites J. Catal. 2001, 197 (1) 98-112
31. Blaszkowski, S. R.; Van Santen, R. A. Theoretical study of C-C bond formation in the methanol-to- gasoline process J. Am. Chem. Soc. 1997, 119 (21) 5020-5027
32. Berndt, H.; Martin, A.; Kosslick, H.; Lucke, B. Comparison of the acidic properties of ZSM-5 zeolites isomorphously substituted by Ga, In, B and Fe Microporous Mater. 1994, 2 (3) 197-204
33. Bahn, S. R.; Jacobsen, K. W. An object-oriented scripting interface to a legacy electronic structure code Comput. Sci. Eng. 2002, 4 (3) 56-66
34. Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.; Chen, J.; Dulak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, C.; Haikola, V.; Hansen, H. A.; Kristoffersen, H. H.; Kuisma, M.; Larsen, A. H.; Lehtovaara, L.; Ljungberg, M.; Lopez-Acevedo, O.; Moses, P. G.; Ojanen, J.; Olsen, T.; Petzold, V.; Romero, N. A.; Stausholm-Møller, J.; Strange, M.; Tritsaris, G. A.; Vanin, M.; Walter, M.; Hammer, B.; Hakkinen, H.; Madsen, G. K. H.; Nieminen, R. M.; Nørskov, J. K.; Puska, M.; Rantala, T. T.; Schiøtz, J.; Thygesen, K. S.; Jacobsen, K. W. Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method J. Phys.: Condens. Matter 2010, 22, 25
35. Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Real-space grid implementation of the projector augmented wave method Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71 (3) 1-11
36. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59 (11) 7413-7421
37. Marler, B. Silica-ZSM-22: synthesis and single crystal structure refinement Zeolites 1987, 7 (5) 393-397
38. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. Climbing image nudged elastic band method for finding saddle points and minimum energy paths J. Chem. Phys. 2000, 113 (22) 9901-9904
39. Yaws, C. L. The Yaws Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals; Knovel: New York, 2009.
40. Handbook of Chemistry and Physics, 90th ed.; CRC Press: Boca Raton, 2009.
41. Nørskov, J. K.; Abild-Pedersen, F.; Studt, F.; Bligaard, T. CO Hydrogenation to methanol on Cu-Ni Catalysts: Theory and Experiment Proc. Natl. Acad. Sci. U. S. A. 2011, 108 (3) 937-943
42. Bucko, T.; Benco, L.; Hafner, J.; Angyan, J. G. Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study J. Catal. 2011, 279 (1) 220-228
43. Goltl, F.; Hafner, J. Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature Microporous Mesoporous Mater. 2013, 166 (0) 176-184
44. Hellman, A.; Baerends, E. J.; Biczysko, M.; Bligaard, T.; Christensen, C. H.; Clary, D. C.; Dahl, S.; van Harrevelt, R.; Honkala, K.; Jonsson, H.; Kroes, G. J.; Luppi, M.; Manthe, U.; Nørskov, J. K.; Olsen, R. A.; Rossmeisl, J.; Skúlason, E.; Tautermann, C. S.; Varandas, A. J. C.; Vincent, J. K. Predicting Catalysis:a Understanding Ammonia Synthesis from First-Principles Calculations J. Phys. Chem. B 2006, 110 (36) 17719-17735
45. Smith, J. M.; Van Ness, H. C.; Abbott, M. M. Introduction to Chemical Engineering Thermodynamics; International ed.; McGraw-Hill: New York, 2001.
46. Moses, P. G.; Mortensen, J. J.; Lundqvist, B. I.; Nørskov, J. K. Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2 J. Chem. Phys. 2009, 130, 104709
47. Eder, F.; Stockenhuber, M.; Lercher, J. A. Brønsted acid site and pore controlled siting of alkane sorption in acidic molecular sieves J. Phys. Chem. B 1997, 101 (27) 5414-5419
48. Mukti, R. R.; Jentys, A.; Lercher, J. A. J. Phys. Chem. C 2007, 111 (10) 3973-3980
49. Goltl, F.; Hafner, J. Alkane adsorption in Na-exchanged chabazite: The influence of dispersion forces J. Chem. Phys. 2011, 134, 6
50. Goltl, F.; Gruneis, A.; Bucko, T.; Hafner, J. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory J. Chem. Phys. 2012, 137 (11) 114111
51. Campelo, J. M.; Garcia, A.; Herencia, J. F.; Luna, D.; Marinas, J. M.; Romero, A. A. J. Catal. 1995, 151 (2) 307-314
52. Wang, I.; Chang, W. F.; Shiau, R. J.; Wu, J. C.; Chung, C. S. Nonoxidative dehydrogenation of ethylbenzene over TiO2ZrO2 catalysts. I. Effect of composition on surface properties and catalytic activities J. Catal. 1983, 83 (2) 428-436
53. Singh, A. P.; Reddy, K. R. Synthesis, characterization, and catalytic activity of gallosilicate analogs of zeolite ZSM-22 Zeolites 1994, 14 (4) 290-294
54. Asensi, M. A.; Corma, A.; Martinez, A.; Derewinski, M.; Krysciak, J.; Tamhankar, S. S. Isomorphous substitution in ZSM-22 zeolite. The role of zeolite acidity and crystal size during the skeletal isomerization of n-butene Appl. Catal., A 1998, 174 (12) 163-175