Insight into the formation and reactivity of framework-bound methoxide species in h-zsm-5 from static and dynamic molecular simulations

ChemCatChem

Volumn 6, Issue 7, 2014, Pages 1906-1918

  Van Der Mynsbrugge, Jeroen ^a   Moors, Samuel L C ^a   De Wispelaere, Kristof ^a   Van Speybroeck, Veronique ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

kinetics; methylation; molecular dynamics; molecular modeling; zeolites

Indexed keywords

ALKYLATION; COMPUTER SIMULATION; ENZYME KINETICS; FUELS; METHYLATION; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULES; PROTON TRANSFER; REACTION INTERMEDIATES; REACTION KINETICS; ZEOLITES;

DIMETHYL ETHERS; MECHANISM AND KINETICS; METADYNAMICS SIMULATIONS; METHANOL MOLECULES; METHYLATION REACTION; MOLECULAR SIMULATIONS; RATE LIMITING; REACTION PATHS;

METHANOL;

EID: 84904490716     PISSN: 18673880     EISSN: 18673899     Source Type: Journal    
DOI: 10.1002/cctc.201402146     Document Type: Article

References (57)

1. M. Guisnet, J. P. Gilson, Zeolites for Cleaner Technologies, Imperial College Press, London, 2002.
2. U. Olsbye, S. Svelle, M. Bjørgen, P. Beato, T. V. W. Janssens, F. Joensen, S. Bordiga, K. P. Lillerud, Angew. Chem. Int. Ed. 2012, 51, 5810-5831
3. Angew. Chem. 2012, 124, 5910-5933.
4. K. Hemelsoet, J. Van der Mynsbrugge, K. De Wispelaere, M. Waroquier, V. Van Speybroeck, ChemPhysChem 2013, 14, 1526-1545.
5. S. Svelle, P. O. Rønning, S. Kolboe, J. Catal. 2004, 224, 115-123.
6. S. Svelle, P. Ronning, U. Olsbye, S. Kolboe, P. O. Rønning, J. Catal. 2005, 234, 385-400.
7. S. Saepurahman, M. Visur, U. Olsbye, M. Bjørgen, S. Svelle, Top. Catal. 2011, 54, 1293-1301.
8. J. Van der Mynsbrugge, M. Visur, U. Olsbye, P. Beato, M. Bjørgen, V. Van Speybroeck, S. Svelle, J. Catal. 2012, 292, 201-212.
9. S. Svelle, C. Tuma, X. Rozanska, T. Kerber, J. Sauer, J. Am. Chem. Soc. 2009, 131, 816-825.
10. V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G. B. Marin, M. Waroquier, J. Am. Chem. Soc. 2011, 133, 888-899.
11. I. M. Hill, S. A. Hashimi, A. Bhan, J. Catal. 2012, 285, 115-123.
12. I. M. Hill, S. A. Hashimi, A. Bhan, J. Catal. 2012, 291, 155-157.
13. S. Svelle, M. Visur, U. Olsbye, M. Bjørgen, Top. Catal. 2011, 54, 897-906.
14. T. R. Forester, S.-T. Wong, R. F. Howe, J. Chem. Soc. Chem. Commun. 1986, 1611-1613.
15. T. R. Forester, R. F. Howe, J. Am. Chem. Soc. 1987, 109, 5076-5082.
16. P. Cheung, A. Bhan, G. J. Sunley, D. J. Law, E. Iglesia, J. Catal. 2007, 245, 110-123.
17. I. Ivanova, A. Corma, J. Phys. Chem. B 1997, 101, 547-551.
18. W. Wang, A. Buchholz, M. Seiler, M. Hunger, J. Am. Chem. Soc. 2003, 125, 15260-15267.
19. Y. Jiang, M. Hunger, W. Wang, J. Am. Chem. Soc. 2006, 128, 11679-11692.
20. W. Wang, M. Hunger, Acc. Chem. Res. 2008, 41, 895-904.
21. Y. Ono, T. Mori, J. Chem. Soc. Faraday Trans. 1 1981, 77, 2209-2221.
22. J. Rakoczy, T. Romotowski, Zeolites 1993, 13, 256-260.
23. A. M. Vos, K. H. L. Nulens, F. De Proft, R. A. Schoonheydt, P. Geerlings, J. Phys. Chem. B 2002, 106, 2026-2034.
24. T. Maihom, B. Boekfa, J. Sirijaraensre, T. Nanok, M. Probst, J. Limtrakul, J. Phys. Chem. C 2009, 113, 6654-6662.
25. D. Lesthaeghe, V. Van Speybroeck, G. B. Marin, M. Waroquier, Angew. Chem. Int. Ed. 2006, 45, 1714-1719
26. Angew. Chem. 2006, 118, 1746-1751.
27. S. L. C. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, ACS Catal. 2013, 3, 2556-2567.
28. G. Bussi, A. Laio, M. Parrinello, Phys. Rev. Lett. 2006, 96, 090601.
29. A. Laio, F. L. Gervasio, Rep. Prog. Phys. 2008, 71, 126601-126601.
30. A. Laio, M. Parrinello, Proc. Natl. Acad. Sci. USA 2002, 99, 12562-12566.
31. J. Dědeček, D. Kaucký, B. Wichterlová, Chem. Commun. 2001, 970-971.
32. S. Sklenak, J. Dedeček, C. Li, B. Wichterlová, V. Gábová, M. Sierka, J. Sauer, Phys. Chem. Chem. Phys. 2009, 11, 1237-1247.
33. S. Sklenak, J. Dedecek, C. Li, B. Wichterlová, V. Gábová, M. Sierka, J. Sauer, Angew. Chem. Int. Ed. 2007, 46, 7286-7289
34. Angew. Chem. 2007, 119, 7424-7427.
35. C. C. Lee, R. J. Gorte, W. E. Farneth, J. Phys. Chem. B 1997, 101, 3811-3817.
36. J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck, J. Phys. Chem. C 2012, 116, 5499-5508.
37. I. C. Arik, J. F. Denayer, G. V. Baron, Microporous Mesoporous Mater. 2003, 60, 111-124.
38. J. F. M. Denayer, W. Souverijns, P. A. Jacobs, J. A. Martens, G. V. Baron, S. Al, J. Phys. Chem. B 1998, 102, 4588-4597.
39. B. A. De Moor, M.-F. Reyniers, O. C. Gobin, J. A. Lercher, G. B. Marin, J. Phys. Chem. C 2011, 115, 1204-1219.
40. B. A. De Moor, M.-F. Reyniers, G. B. Marin, Phys. Chem. Chem. Phys. 2009, 11, 2939-2958.
41. C. M. Nguyen, M.-F. Reyniers, G. B. Marin, Phys. Chem. Chem. Phys. 2010, 12, 9481-9493.
42. A. Ison, R. J. Gorte, J. Catal. 1984, 89, 150-158.
43. V. Van Speybroeck, Y. Martelé, M. Waroquier, E. Schacht, J. Am. Chem. Soc. 2001, 123, 10650-10657.
44. A. Pavlova, E. J. Meijer, ChemPhysChem 2012, 13, 3492-3496.
45. G. A. Gallet, F. Pietrucci, W. Andreoni, J. Chem. Theory Comput. 2012, 8, 4029-4039.
46. D. Lesthaeghe, V. Van Speybroeck, G. B. Marin, M. Waroquier, J. Phys. Chem. B 2005, 109, 7952-7960.
47. J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, Chem. Eur. J. 2013, 19, 11568-11576.
48. Gaussian 03, Revision E.01, M. J. Frisch et al.-see Supporting Information.
49. Gaussian 09 (Revision B.01): M. J. Frisch et al.-see Supporting Information.
50. T. Verstraelen, V. Van Speybroeck, M. Waroquier, J. Chem. Inf. Model. 2008, 48, 1530-1541.
51. CMM Software, molmod.ugent.be/software/.
52. A. Ghysels, T. Verstraelen, K. Hemelsoet, V. Van Speybroeck, M. Waroquier, J. Chem. Inf. Model. 2010, 50, 1736-1750.
53. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. R. Hutter, Comput. Phys. Commun. 2005, 167, 103-128.
54. K. Yang, J. J. Zheng, Y. Zhao, D. G. Truhlar, J. Chem. Phys. 2010, 132, 10.
55. S. Goedecker, M. Teter, J. Hutter, Phys. Rev. B 1996, 54, 1703-1710.
56. S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 2010, 132, 154104-154104.
57. G. Bussi, D. Donadio, M. Parrinello, J. Chem. Phys. 2007, 126, 014101.