Decomposition and oxidation of methanol on Ir(111): A first-principles study

Journal of Physical Chemistry C

Volumn 117, Issue 9, 2013, Pages 4574-4584

  Wang, Hui ^a   He, Chao Zheng ^a   Huai, Li Yuan ^a   Liu, Jing Yao ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EXPERIMENTAL OBSERVATION; FIRST-PRINCIPLES STUDY; FORMATION MECHANISM; METHANOL DECOMPOSITION; OXIDATION OF METHANOL; OXIDATION PATHWAY; PERIODIC DENSITY; THEORETICAL RESULT;

CALCULATIONS; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; IRIDIUM; METHANOL; OXIDATION; SURFACE REACTIONS;

CARBON DIOXIDE;

EID: 84874887169     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp311227f     Document Type: Article

References (59)

1. Dell, R. M.; Rand, D. A. J. Clean Energy; Royal Society of Chemistry: Cambridge, 2004.
2. Cheng, F.; Chen, J. Chem. Soc. Rev. 2012, 41, 2172-2192
3. Steele, B. C. H.; Heinzel, A. Nature 2001, 414, 345-352
4. Yang, J.; Sudik, A.; Wolverton, C.; Siegel, D. J. Chem. Soc. Rev. 2010, 39, 656-675
5. Fabbri, E.; Pergolesi, D.; Traversa, E. Chem. Soc. Rev. 2010, 39, 4355-4369
6. Wang, Y.; Chen, K. S.; Mishler, J.; Cho, S. C.; Adroher, X. C. Appl. Energy 2011, 88, 981-1007
7. Granovskii, M.; Dincer, I.; Rosen, M. A. Int. J. Hydrogen Energy 2006, 31, 337-352
8. Spivey, J. J. Ind. Eng. Chem. Res. 1987, 26, 2165-2180
9. Navarro, R. M.; Pena, M. A.; Fierro, J. L. G. Chem. Rev. 2007, 107, 3952-3991
10. Cheng, W. H. Appl. Catal., A 1995, 130, 13-30
11. Huber, G. W.; Shabaker, J. W.; Dumesic, J. A. Science 2003, 300, 2075-2078
12. Weststrate, C. J.; Ludwig, W.; Bakker, J. W.; Gluhoi, A. C. J. Phys. Chem. C 2007, 111, 7741-7747
13. Hamnett, A. Catal. Today 1997, 38, 445-457
14. Beden, B.; Lamy, C.; Leger, J. R. Electrocatalytic Oxidation of Oxygenated Aliphatic Organic Compounds at Noble Metal Electrodes; Bockris, J. O. M.; Conway, B. E.; White, R. E., Eds.; Plenum Publishers: New York, 1992; Vol. 22, p 566.
15. Kartha, S.; Grimes, P. Phys. Today 1994, 47, 54-61
16. Strasser, P.; Fan, Q.; Devenney, M.; Weinberg, W. H.; Liu, P.; Nørskov, J. K. J. Phys. Chem. B 2003, 107, 11013-11021
17. Gupta, S.; Datta, J. J. Chem. Sci. 2005, 117, 337-344
18. Gojković, S. L. J.; Tripković, A. V.; Stevanović, R. M. J. Serb. Chem. Soc. 2007, 72, 1419-1425
19. Liu, H. P.; Ye, J. Q.; Xu, C. W.; Jiang, S. P.; Tong, Y. X. J. Power Sources 2008, 177, 67-70
20. Desai, S. K.; Neurock, M.; Kourtakis, K. J. Phys. Chem. B 2002, 106, 2559-2568
21. Kandoi, S.; Greeley, J.; Sanchez-Castillo, M. A.; Evans, S. T.; Gokhale, A. A.; Dumesic, J. A.; Mavrikakis, M. Top. Catal. 2006, 37, 17-28
22. Greeley, J.; Mavrikakis, M. J. Am. Chem. Soc. 2004, 126, 3910-3919
23. Franaszczuk, K.; Herrero, E.; Zelenay, P.; Wieckowski, A.; Wang, J.; Masel, R. I. J. Phys. Chem. 1992, 96, 8509-8516
24. Lu, G. Q.; Chrzanowski, W.; Wieckowski, A. J. Phys. Chem. B 2000, 104, 5566-5572
25. Sriramulu, S.; Jarvi, T. D.; Stuve, E. M. J. Electroanal. Chem. 1999, 467, 132-142
26. Jiang, R.; Guo, W.; Li, M.; Fu, D.; Shan, H. J. Phys. Chem. C 2009, 113, 4188-4197
27. Jiang, R.; Guo, W.; Li, M.; Zhu, H.; Zhao, L.; Lu, X.; Shan, H. J. Mol. Catal. A: Chem. 2011, 344, 99-110
28. Chen, W.-.K.; Liu, S.-H.; Cao, M.-J.; Yan, Q.-G.; Lu, C.-H. J. Mol. Struct.-Theochem 2006, 770, 87-91
29. Vinod, C. P.; Niemantsverdriet, J. W.; Nieuwenhuys, B. E. Phys. Chem. Chem. Phys. 2005, 7, 1824-1829
30. Montoya, A.; Haynes, B. S. J. Phys. Chem. C 2007, 111, 9867-9876
31. Xu, L.; Mei, D.; Henkelman, G. J. Chem. Phys. 2009, 131, 244520
32. Sakong, S.; Groß, A. J. Catal. 2005, 231, 420-429
33. Sakong, S.; Gross, A. J. Phys. Chem. A 2007, 111, 8814-8822
34. Mei, D.; Xu, L.; Henkelman, G. J. Phys. Chem. C 2009, 113, 4522-4537
35. Gu, X.-K.; Li, W.-X. J. Phys. Chem. C 2010, 114, 21539-21547
36. Wang, G. C.; Zhou, Y. H.; Morikawa, Y.; Nakamura, J.; Cai, Z. S.; Zhao, X. Z. J. Phys. Chem. B 2005, 109, 12431-12442
37. Barros, R. B.; Garcia, A. R.; Ilharco, L. M. J. Phys. Chem. B 2004, 108, 4831-4839
38. Shen, M.; Zaera, F. J. Phys. Chem. C 2008, 112, 1636-1644
39. Sim, W. S.; Gardner, P.; King, D. A. Surf. Rev. Lett. 1994, 1, 673-686
40. Wachs, I. E.; Madix, R. J. Surf. Sci. 1978, 76, 531-558
41. Wang, J.; Xu, X.; Deng, J.; Liao, Y.; Hong, B. Appl. Surf. Sci. 1997, 120, 99-105
42. Gates, J. A.; Kesmodel, L. L. J. Catal. 1983, 83, 437-445
43. Gong, J.; Flaherty, D. W.; Ojifinni, R. A.; White, J. M.; Mullins, C. B. J. Phys. Chem. C 2008, 112, 5501-5509
44. Davies, P. R.; Mariotti, G. G. J. Phys. Chem. 1996, 100, 19975-19980
45. Tao, S.-X.; Wang, G.-C.; Bu, X.-H. J. Phys. Chem. B 2006, 110, 26045-26054
46. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687
47. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561
48. Kresse, G.; Furthermüller, J. Phys. Rev. B 1996, 54, 11169-11186
49. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
50. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
51. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
52. Kittel, C. Introduction to Solid State Physics; Wiley: New York, 1996.
53. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901-9904
54. Henkelman, G.; Jónsson, H. J. Chem. Phys. 2000, 113, 9978-9985
55. Mckay, H. L.; Jenkins, S. J.; Wales, D. J. Phys. Chem. C 2009, 113, 15274-15287
56. Bae, S.-S.; Kim, D. H.; Kim, A.; Jung, S. J.; Hong, S.; Kim, S. J. Phys. Chem. C 2007, 111, 15013-15019
57. Shen, M.; Zaera, F. J. Phys. Chem. C 2008, 112, 1636-1644
58. Dumesic, J. A.; Rudd, D. F.; Aparicio, L. M.; Rekoske, J. E.; Treviño, A. A. The Microkinetics of Heterogeneous Catalysis; American Chemical Society: Washington, DC, 1993; p 40.
59. Cheng, J.; Gong, X. Q.; Hu, P.; Lok, C. M.; Ellis, P.; French, S. J. Catal. 2008, 254, 285-295