Different Product Distributions and Mechanistic Aspects of the Hydrodeoxygenation of m-Cresol over Platinum and Ruthenium Catalysts

ACS Catalysis

Volumn 5, Issue 11, 2015, Pages 6271-6283

  Tan, Qiaohua ^a   Wang, Gonghua ^a   Nie, Lei ^a   Dinse, Arne ^b   Buda, Corneliu ^b   Shabaker, John ^b   Resasco, Daniel E ^a  

^a University of Oklahoma   (United States)

^b Center of Expertise for Applied Chemistry and Physics   (United States)

Author keywords

density functional theory; hydrodeoxygenation; hydrogenation; m cresol; platinum; ruthenium; tautomerization

Indexed keywords

CATALYSTS; ENERGY BARRIERS; HYDROCARBONS; HYDROGENATION; PLATINUM; REACTION INTERMEDIATES; RUTHENIUM; TOLUENE;

DENSITY FUNCTIONAL THEORY METHODS; HYDRODEOXYGENATION; M-CRESOL; MECHANISTIC ASPECTS; OPERATING CONDITION; PRODUCT DISTRIBUTIONS; TAUTOMERIZATIONS; UNSATURATED HYDROCARBONS;

DENSITY FUNCTIONAL THEORY;

EID: 84946713316     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/acscatal.5b00765     Document Type: Article

References (51)

1. Zhu, X.; Nie, L.; Lobban, L. L.; Mallinson, R. G.; Resasco, D. E. Energy Fuels 2014, 28, 4104-4111 10.1021/ef500768r
2. Nie, L.; Resasco, D. E. J. Catal. 2014, 317, 22-29 10.1016/j.jcat.2014.05.024
3. Nie, L.; de Souza, P. M.; Noronha, F. B.; An, W.; Sooknoi, T.; Resasco, D. E. J. Mol. Catal. A: Chem. 2014, 388-389, 47-55 10.1016/j.molcata.2013.09.029
4. Hensley, A. J. R.; Hong, Y.; Zhang, R.; Zhang, H.; Sun, J.; Wang, Y.; McEwen, J.-S. ACS Catal. 2014, 4, 3381-3392 10.1021/cs500565e
5. Zhao, C.; He, J.; Lemonidou, A. A.; Li, X.; Lercher, J. A. J. Catal. 2011, 280, 8-16 10.1016/j.jcat.2011.02.001
6. Zhao, C.; Kou, Y.; Lemonidou, A. A.; Li, X.; Lercher, J. A. Angew. Chem., Int. Ed. 2009, 48, 3987-3990 10.1002/anie.200900404
7. Jongerius, A. L.; Jastrzebski, R.; Bruijnincx, P. C. A.; Weckhuysen, B. M. J. Catal. 2012, 285, 315-323 10.1016/j.jcat.2011.10.006
8. Yoosuk, B.; Tumnantong, D.; Prasassarakich, P. Chem. Eng. Sci. 2012, 79, 1-7 10.1016/j.ces.2012.05.020
9. Romero, Y.; Richard, F.; Brunet, S. Appl. Catal., B 2010, 98, 213-223 10.1016/j.apcatb.2010.05.031
10. Mortensen, P. M.; Grunwaldt, J.-D.; Jensen, P. A.; Jensen, A. D. ACS Catal. 2013, 3, 1774-1785 10.1021/cs400266e
11. Zhang, W.; Chen, J.; Liu, R.; Wang, S.; Chen, L.; Li, K. ACS Sustainable Chem. Eng. 2014, 2, 683-691 10.1021/sc400401n
12. de Souza, P.; Nie, L.; Borges, L. P.; Noronha, F.; Resasco, D. Catal. Lett. 2014, 144, 2005-2011 10.1007/s10562-014-1337-y
13. Lee, K.; Gu, G. H.; Mullen, C. A.; Boateng, A. A.; Vlachos, D. G. ChemSusChem 2015, 8, 315-322 10.1002/cssc.201402940
14. Zhao, C.; Kasakov, S.; He, J.; Lercher, J. A. J. Catal. 2012, 296, 12-23 10.1016/j.jcat.2012.08.017
15. Zhao, C.; Yu, Y.; Jentys, A.; Lercher, J. A. Appl. Catal., B 2013, 132-133, 282-292 10.1016/j.apcatb.2012.11.042
16. Odebunmi, E. O.; Ollis, D. F. J. Catal. 1983, 80, 56-64 10.1016/0021-9517(83)90229-4
17. Furimsky, E. Appl. Catal., A 2000, 199, 147-190 10.1016/S0926-860X(99)00555-4
18. de Souza, P. M.; Rabelo-Neto, R. C.; Borges, L. E. P.; Jacobs, G.; Davis, B. H.; Sooknoi, T.; Resasco, D. E.; Noronha, F. B. ACS Catal. 2015, 5, 1318-1329 10.1021/cs501853t
19. Lu, J.; Heyden, A. J. Catal. 2015, 321, 39-50 10.1016/j.jcat.2014.11.003
20. Lu, J.; Behtash, S.; Mamun, O.; Heyden, A. ACS Catal. 2015, 5, 2423-2435 10.1021/cs5016244
21. Chiu, C.-C.; Genest, A.; Borgna, A.; Rösch, N. ACS Catal. 2014, 4, 4178-4188 10.1021/cs500911j
22. Hensley, A. J. R.; Wang, Y.; McEwen, J.-S. ACS Catal. 2015, 5, 523-536 10.1021/cs501403w
23. Li, G.; Han, J.; Wang, H.; Zhu, X.; Ge, Q. ACS Catal. 2015, 5, 2009-2016 10.1021/cs501805y
24. Bergeret, G.; Gallezot, P. Particle Size and Dispersion Measurements. In Handbook of Heterogeneous Catalysis; Wiley-VCH Verlag GmbH & Co. KGaA, 2008.
25. Kresse, G.; Hafner, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 558-561 10.1103/PhysRevB.47.558
26. Kresse, G.; Hafner, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 49, 14251-14269 10.1103/PhysRevB.49.14251
27. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
28. Kresse, G.; Furthmüller, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
29. Klimeš, J.; Bowler, D. R.; Michaelides, A. J. Phys.: Condens. Matter 2010, 22, 022201-022205 10.1088/0953-8984/22/2/022201
30. Klimeš, J.; Bowler, D. R.; Michaelides, A. Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 195131-195144 10.1103/PhysRevB.83.195131
31. Kresse, G.; Joubert, D. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
32. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
33. Henkelman, G.; Jónsson, H. J. Chem. Phys. 1999, 111, 7010-7022 10.1063/1.480097
34. Henkelman, G.; Jónsson, H. J. Chem. Phys. 2000, 113, 9978-9985 10.1063/1.1323224
35. McQuarrie, D. A.; Simon, J. D. Molecular Thermondynamics; University Science Books: Sausalito, CA, 1999.
36. Honkela, M. L.; Bjork, J.; Persson, M. Phys. Chem. Chem. Phys. 2012, 14, 5849-5854 10.1039/c2cp24064e
37. Yoon, Y.; Rousseau, R.; Weber, R. S.; Mei, D.; Lercher, J. A. J. Am. Chem. Soc. 2014, 136, 10287-10298 10.1021/ja501592y
38. Morin, C.; Simon, D.; Sautet, P. J. Phys. Chem. B 2003, 107, 2995-3002 10.1021/jp026950j
39. Morin, C.; Simon, D.; Sautet, P. J. Phys. Chem. B 2004, 108, 5653-5665 10.1021/jp0373503
40. Fan, C.; Zhu, Y.-A.; Zhou, X.-G.; Liu, Z.-P. Catal. Today 2011, 160, 234-241 10.1016/j.cattod.2010.03.075
41. Badawi, M.; Paul, J.-F.; Payen, E.; Romero, Y.; Richard, F.; Brunet, S.; Popov, A.; Kondratieva, E.; Gilson, J.-P.; Mariey, L.; Travert, A.; Maugé, F. Oil Gas Sci. Technol. 2013, 68, 829-840 10.2516/ogst/2012041
42. Capponi, M.; Gut, I. G.; Hellrung, B.; Persy, G.; Wirz, J. Can. J. Chem. 1999, 77, 605-613 10.1139/v99-048
43. Vigné, F.; Haubrich, J.; Loffreda, D.; Sautet, P.; Delbecq, F. J. Catal. 2010, 275, 129-139 10.1016/j.jcat.2010.07.019
44. Wang, S.; Vorotnikov, V.; Vlachos, D. G. Green Chem. 2014, 16, 736-747 10.1039/C3GC41183D
45. Saeys, M.; Reyniers, M. F.; Neurock, M.; Marin, G. B. J. Phys. Chem. B 2005, 109, 2064-2073 10.1021/jp049421j
46. Sinha, N. K.; Neurock, M. J. Catal. 2012, 295, 31-44 10.1016/j.jcat.2012.07.018
47. Saeys, M.; Reyniers, M. F.; Neurock, M.; Marin, G. B. J. Phys. Chem. B 2005, 109, 2064-2073 10.1021/jp049421j
48. Ide, M. S.; Hao, B.; Neurock, M.; Davis, R. J. ACS Catal. 2012, 2, 671-683 10.1021/cs200567z
49. Flaherty, D. W.; Hibbitts, D. D.; Gürbüz, E. I.; Iglesia, E. J. Catal. 2014, 311, 350-356 10.1016/j.jcat.2013.11.026
50. Tsai, M. C.; Muetterties, E. L. J. Am. Chem. Soc. 1982, 104, 2534-2539 10.1021/ja00373a034
51. Weststrate, C. J.; Bakker, J. W.; Gluhoi, A. C.; Ludwig, W.; Nieuwenhuys, B. E. Surf. Sci. 2007, 601, 748-756 10.1016/j.susc.2006.11.008