First-principles study of phenol hydrogenation on pt and ni catalysts in aqueous phase

Journal of the American Chemical Society

Volumn 136, Issue 29, 2014, Pages 10287-10298

  Yoon, Yeohoon ^a   Rousseau, Roger ^a   Weber, Robert S ^a   Mei, Donghai ^a   Lercher, Johannes A ^a,b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADATOMS; ADSORPTION; CALCULATIONS; CATALYSTS; ELECTRONIC STRUCTURE; HYDROGENATION; INTERFACE STATES; KETONES; METALS; MOLECULAR DYNAMICS; NICKEL; PHENOLS; PLATINUM; REACTION INTERMEDIATES; REACTION KINETICS; SOLVATION; WORK FUNCTION;

AB INITIO MOLECULAR DYNAMICS; ADSORPTION OF PHENOL; CHEMICAL REDUCTION; DENSITY FUNCTIONALS; FIRST-PRINCIPLES STUDY; PHENOL HYDROGENATION; PROTON TRANSFER REACTIONS; SURFACE-BOUND INTERMEDIATES;

LIQUIDS;

2 CYCLOHEXENONE; CARBON; CYCLOHEXANOL; HYDROGEN; KETONE; METAL; NICKEL; PHENOL; PLATINUM; WATER;

AB INITIO CALCULATION; ADSORPTION; ARTICLE; CATALYST; DENSITY FUNCTIONAL THEORY; ELECTRON; HYDROGENATION; ISOMERIZATION; MOLECULAR DYNAMICS; OXIDATION; PROTON TRANSPORT; SOLVATION; TAUTOMERIZATION; VAPOR; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY;

ADSORPTION; CATALYSIS; HYDROGENATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; NICKEL; PHENOL; PLATINUM; WATER;

EID: 84904906741     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja501592y     Document Type: Article

References (61)

1. Huber, G. W.; Iborra, S.; Corma, A. Chem. Rev. 2006, 106, 4044-4098
2. He, J.; Zhao, C.; Lercher, J. A. J. Am. Chem. Soc. 2012, 134, 20768-20775
3. Peng, B.; Yuan, X.; Zhao, C.; Lercher, J. A. J. Am. Chem. Soc. 2012, 134, 9400-9405
4. Wang, Y.; Yao, J.; Li, H.; Su, D.; Antonietti, M. J. Am. Chem. Soc. 2011, 133, 2362-2365
5. Zapata, P. A.; Faria, J.; Ruiz, M. P.; Jentoft, R. E.; Resasco, D. E. J. Am. Chem. Soc. 2012, 134, 8570-8578
6. Zheng, Y.; Jiao, Y.; Chen, J.; Liu, J.; Liang, J.; Du, A.; Zhang, W. M.; Zhu, Z. H.; Smith, S. C.; Jaroniec, M.; Lu, G. Q.; Qiao, S. Z. J. Am. Chem. Soc. 2011, 133, 20116-20119
7. Crossley, S.; Faria, J.; Shen, M.; Resasco, D. E. Science 2010, 327, 68-72
8. Huber, G. W.; Chheda, J. N.; Barrett, C. J.; Dumesic, J. A. Science 2005, 308, 1446-1450
9. Liu, H.; Jiang, T.; Han, B.; Liang, S.; Zhou, Y. Science 2009, 326, 1250-1252
10. Elliott, D. C. Ener. Fuels 2007, 21, 1792-1815
11. Furimsky, E. Appl. Catal., A 2000, 199, 147-190
12. Zhao, C.; Kou, Y.; Lemonidou, A. A.; Li, X.; Lercher, J. A. Angew. Chem., Int. Ed. 2009, 48, 3987-3990
13. Hong, D.-Y.; Miller, S. J.; Agrawal, P. K.; Jones, C. W. Chem. Commun. 2010, 46, 1038-1040
14. Massoth, F. E.; Politzer, P.; Concha, M. C.; Murray, J. S.; Jakowski, J.; Simons, J. J. Phys. Chem. B 2006, 110, 14283-14291
15. Hummelshoj, J. S.; Abild-Pedersen, F.; Studt, F.; Bligaard, T.; Norskov, J. K. Angew. Chem., Int. Ed. 2012, 51, 272-274
16. Neurock, M. Ind. Eng. Chem. Res. 2010, 49, 10183-10199
17. Neurock, M.; Wasileski, S. A.; Mei, D. Chem. Eng. Sci. 2004, 59, 4703-4714
18. Norskov, J. K.; Scheffler, M.; Toulhoat, H. MRS Bull. 2006, 31, 669-674
19. Jenkins, S. J. Proc. R. Soc. A 2009, 465, 2949-2976
20. Delle Site, L.; Alavi, A.; Abrams, C. F. Phys. Rev. B 2003, 67, 193406
21. Ghiringhelli, L. M.; Caputo, R.; Delle Site, L. Phys. Rev. B 2007, 75, 113403
22. Honkela, M. L.; Bjork, J.; Persson, M. Phys. Chem. Chem. Phys. 2012, 14, 5849-5854
23. Calle-Vallejo, F.; Koper, M. T. M. Electrochim. Acta 2012, 84, 3-11
24. Schnur, S.; Gross, A. New J. Phys. 2009, 11, 125003
25. Taylor, C. D.; Neurock, M. Curr. Opin. Solid State Mater. Sci. 2005, 9, 49-65
26. Zope, B. N.; Hibbitts, D. D.; Neurock, M.; Davis, R. J. Science 2010, 330, 74-78
27. Desai, S. K.; Pallassana, V.; Neurock, M. J. Phys. Chem. B 2001, 105, 9171-9182
28. Desai, S. K.; Neurock, M. Phys. Rev. B 2003, 68, 075420
29. CP2K code and reference material is available at the project web page: http://www.cp2k.org.
30. VandeVondele, J.; Hutter, J. J. Chem. Phys. 2007, 127, 114105
31. Lippert, G.; Hutter, J.; Parrinello, M. Mol. Phys. 1997, 92, 477-487
32. Krack, M. Theor. Chem. Acc. 2005, 114, 145-152
33. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703-1710
34. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
35. Baker, B. G.; Johnson, B. B.; Maire, G. L. C. Surf. Sci. 1971, 24, 572
36. Derry, G. N.; Zhang, J. Z. Phys. Rev. B 1989, 39, 1940-1941
37. Limmer, D. T.; Willard, A. P.; Madden, P.; Chandler, D. Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 4200-4205
38. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. J. Chem. Phys. 2000, 113, 9901-9904
39. Mills, G.; Jonsson, H.; Schenter, G. K. Surf. Sci. 1995, 324, 305-337
40. Gohda, Y.; Schnur, S.; Gross, A. Faraday Discuss. 2008, 140, 233-244
41. Michaelides, A.; Ranea, V. A.; de Andres, P. L.; King, D. A. Phys. Rev. Lett. 2003, 90, 216102
42. Phatak, A. A.; Delgass, W. N.; Ribeiro, F. H.; Schneider, W. F. J. Phys. Chem. C 2009, 113, 7269-7276
43. Sebastiani, D.; Delle Site, L. J. Chem. Theory Comput. 2005, 1, 78-82
44. Lew, W.; Crowe, M. C.; Campbell, C. T.; Carrasco, J.; Michaelides, A. J. Phys. Chem. C 2011, 115, 23008-23012
45. Marsh, K. N. Recommended Reference Materials for the Realization of Physicochemical Properties; Oxford: Oxford, U.K., 1987.
46. Rousseau, R.; De Renzi, V.; Mazzarello, R.; Marchetto, D.; Biagi, R.; Scandolo, S.; del Pennino, U. J. Phys. Chem. B 2006, 110, 10862-10872
47. Heimel, G.; Romaner, L.; Bredas, J. L.; Zojer, E. Phys. Rev. Lett. 2006, 96, 196806
48. Silva, J. L. F. D.; Stampfl, C.; Scheffler, M. Phys. Rev. Lett. 2003, 90, 066104
49. Michaelides, A.; Alavi, A.; King, D. A. Phys. Rev. B 2004, 69, 113404
50. Li, Z.; Zhang, Z.; Kim, Y. K.; Smith, R. S.; Netzer, F.; Kay, B. D.; Rousseau, R.; Dohnálek, Z. J. Phys. Chem. C 2011, 115, 5773-5783
51. Li, S.-C.; Li, Z.; Zhang, Z.; Kay, B. D.; Rousseau, R.; Dohnálek, Z. J. Phys. Chem. C 2011, 116, 908-916
52. Ogasawara, H.; Brena, B.; Nordlund, D.; Nyberg, M.; Pelmenschikov, A.; Pettersson, L. G. M.; Nilsson, A. Phys. Rev. Lett. 2002, 89
53. Shang, C.; Liu, Z.-P. J. Am. Chem. Soc. 2011, 133, 9938-9947
54. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecule; Oxford University Press: New York, 1989.
55. Rosenstock, H. M.; Draxl, K.; Steiner, B. W.; Herron, J. T. J. Phys. Chem. Ref. Data 1977, 6, 1
56. Parsons, G. H.; Rochester, C. H.; Wood, C. E. C. J. Chem. Soc. B 1971, 533-536
57. Bader, R. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1990.
58. Henkelman, G.; Arnaldsson, A.; Jonsson, H. Comput. Mater. Sci. 2006, 36, 354-360
59. Kirchner, B.; Stubbs, J.; Marx, D. Phys. Rev. Lett. 2002, 89, 215901
60. Dzingeleski, G. D.; Blotny, G.; Pollack, R. M. J. Org. Chem. 1990, 55, 1019-1023
61. Zhu, L.; Bozzelli, J. W. J. Phys. Chem. A 2003, 107, 3696-3703