The mechanism of glucose isomerization to fructose over Sn-BEA zeolite: A periodic density functional theory study

ChemSusChem

Volumn 6, Issue 9, 2013, Pages 1688-1696

  Yang, Gang ^a   Pidko, Evgeny A ^a   Hensen, Emiel J M ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

biomass; density functional calculations; glucose; tin; zeolite

Indexed keywords

BIOMASS; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; FRUCTOSE; GLUCOSE; HYDROGEN BONDS; ISOMERIZATION; ISOMERS; REACTION INTERMEDIATES; ZEOLITES;

CATALYTIC GLUCOSE; CATALYTIC ISOMERIZATION; CHEMICAL TRANSFORMATIONS; ENHANCED REACTIVITY; GLUCOSE ISOMERIZATION; PERIODIC DENSITY FUNCTIONAL THEORY; PERIODIC DFT CALCULATION; REACTION MECHANISM;

TIN;

FRUCTOSE; GLUCOSE; HYDROXIDE; TIN; ZEOLITE;

CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ISOMERISM; QUANTUM THEORY; ARTICLE; BIOMASS; DENSITY FUNCTIONAL CALCULATIONS;

FRUCTOSE; GLUCOSE; HYDROXIDES; ISOMERISM; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; TIN; ZEOLITES;

BIOMASS; DENSITY FUNCTIONAL CALCULATIONS; GLUCOSE; TIN; ZEOLITE;

EID: 84884959755     PISSN: 18645631     EISSN: 1864564X     Source Type: Journal    
DOI: 10.1002/cssc.201300342     Document Type: Article

References (54)

1. D. Klemm, B. Heublein, H. P. Fink, A. Bohn, Angew. Chem. 2005, 117, 3422
2. Angew. Chem. Int. Ed. 2005, 44, 3358.
3. T. Huber, J. Müssig, O. Curnow, S. S. Pang, S. Bickerton, M. P. Staiger, J. Mater. Sci. 2012, 47, 1171.
4. www1.eere.energy.gov/biomass/pdfs/biomass-basics.pdf (accessed July 2013).
5. R. Rinaldi, R. Palkovits, F. Schüth, Angew. Chem. 2008, 120, 8167
6. Angew. Chem. Int. Ed. 2008, 47, 8047
7. R. Rinaldi, F. Schüth, ChemSusChem 2009, 2, 1096.
8. C.-H. Zhou, X. Xia, C.-X. Lin, D.-S. Tong, J. Beltramini, Chem. Soc. Rev. 2011, 40, 5588.
9. A. Corma, S. Iborra, A. Velty, Chem. Rev. 2007, 107, 2411.
10. J. N. Chheda, G. W. Huber, J. A. Dumesic, Angew. Chem. 2007, 119, 7298
11. Angew. Chem. Int. Ed. 2007, 46, 7164.
12. O. O. James, S. Maity, L. A. Usman, K. O. Ajanaku, O. O. Ajani, T. O. Siyanbola, S. Sahu, R. Chaubey, Energy Environ. Sci. 2010, 3, 1833.
13. W. R. H. Wright, R. Palkovits, ChemSusChem 2012, 5, 1657.
14. R.-J. van Putten, J. C. van der Waal, E. de Jong, C. B. Rasrendra, H. J. Heeres, J. G. de Vries, Chem. Rev. 2013, 113, 1499.
15. H. B. Zhao, J. E. Holladay, H. Brown, Z. C. Zhang, Science 2007, 316, 1597.
16. E. L. Kunkes, D. A. Simonetti, R. M. West, J. C. Serrano-Ruiz, C. A. Gärtner, J. A. Dumesic, Science 2008, 322, 417.
17. E. A. Pidko, V. Degirmenci, R. A. van Santen, E. J. M. Hensen, Angew. Chem. 2010, 122, 2584
18. Angew. Chem. Int. Ed. 2010, 49, 2530.
19. M. Moliner, Y. Román-Leshkov, M. E. Davis, Proc. Natl. Acad. Sci. USA 2010, 107, 6164.
20. Y. J. Pagán-Torres, T. F. Wang, J. M. R. Gallo, B. H. Shanks, J. A. Dumesic, ACS Catal. 2012, 2, 930.
21. V. Choudhary, S. H. Mushrif, C. Ho, A. Anderko, V. Nikolakis, N. S. Marinkovic, A. I. Frenkel, S. I. Sandler, D. G. Vlachos, J. Am. Chem. Soc. 2013, 135, 3997.
22. A. Corma, L. T. Nemeth, M. Renz, S. Valencia, Nature 2001, 412, 423.
23. M. S. Holm, S. Saravanamurugan, E. Taarning, Science 2010, 328, 602.
24. Y. Román-Leshkov, M. Moliner, J. A. Labinger, M. E. Davis, Angew. Chem. 2010, 122, 9138
25. Angew. Chem. Int. Ed. 2010, 49, 8954.
26. R. Bermejo-Deval, R. S. Assary, E. Nikolla, M. Moliner, Y. Román-Leshkov, S. J. Hwang, A. Palsdottir, D. Silverman, R. F. Lobo, L. A. Curtiss, M. E. Davis, Proc. Natl. Acad. Sci. USA 2012, 109, 9727.
27. M. Boronat, P. Concepci n, A. Corma, M. Renz, S. Valencia, J. Catal. 2005, 234, 111.
28. C. M. Lew, N. Rajabbeigi, M. Tsapatsis, Microporous Mesoporous Mater. 2012, 153, 55.
29. E. A. Pidko, V. Degirmenci, E. J. M. Hensen, ChemCatChem 2012, 4, 1263.
30. R. Bermejo-Deval, R. Gounder, M. E. Davis, ACS Catal. 2012, 2, 2705.
31. G. Kresse, J. Hafner, Phys. Rev. B 1994, 49, 14251.
32. G. Kresse, J. Furthmuller, Comput. Mater. Sci. 1996, 6, 15.
33. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
34. A. Jain, G. Hautier, C. J. Moore, S. P. Ong, C. C. Ficher, T. Mueller, K. A. Persson, G. Ceder, Comput. Mater. Sci. 2011, 50, 2295.
35. D. Simonovic, M. H. F. Sluiter, Phys. Rev. B 2009, 79, 054304.
36. S. Grimme, J. Comput. Chem. 2006, 27, 1787.
37. A. Ulitsky, R. Elber, J. Chem. Phys. 1990, 92, 1510.
38. G. Mills, H. Josson, G. K. Schenter, Surf. Sci. 1995, 324, 305.
39. R. S. Assary, P. C. Redfern, J. R. Hammond, J. Greeley, L. A. Curtiss, J. Phys. Chem. B 2010, 114, 9002.
40. G. Yang, E. A. Pidko, E. J. M. Hensen, J. Catal. 2012, 295, 122.
41. R. S. Assary, L. A. Curtiss, Energy Fuels 2012, 26, 1344.
42. V. Choudhary, R. I. Burnett, D. G. Vlachos, S. I. Sandler, J. Phys. Chem. C 2012, 116, 5116.
43. S. Shetty, S. Pal, D. G. Kanhere, A. Goursot, Chem. Eur. J. 2006, 12, 518.
44. S. Shetty, B. S. Kulkarni, D. G. Kanhere, A. Goursot, S. Pal, J. Phys. Chem. B 2008, 112, 2573.
45. J. Guan, G. Yang, D. H. Zhou, W. P. Zhang, X. C. Liu, X. W. Han, X. H. Bao, Catal. Commun. 2008, 9, 2213.
46. G. Yang, E. A. Pidko, E. J. M. Hensen, J. Phys. Chem. C 2013, 117, 3976.
47. J. M. Newsam, M. M. J. Treacy, W. T. Koestsier, C. B. de Gruyter, Proc. R. Soc. Lond. Ser. A 1988, 420, 375.
48. X. H. Qian, M. R. Nimlos, M. Davis, D. K. Johnson, M. E. Himmel, Carbohydr. Res. 2005, 340, 2319.
49. X. H. Qian, J. Phys. Chem. A 2011, 115, 11740.
50. E. A. Pidko, V. Degirmenci, R. A. van Santen, E. J. M. Hensen, Inorg. Chem. 2010, 49, 10081.
51. Y. M. Zhang, E. A. Pidko, E. J. M. Hensen, Chem. Eur. J. 2011, 17, 5281.
52. Principles of Biochemistry, 5th ed. (Eds.:, D. L. Nelson, M. M. Cox,), W. H. Freeman and Company, New York 2008, pp. 183.
53. G. G. Ferenczy, G. N. Szabõ, P. Várnai, Int. J. Quantum Chem. 1999, 75, 215.
54. J. Z. Pu, H. L. Gao, D. G. Truhlar, Chem. Rev. 2006, 106, 3140