Reaction mechanism of methanol decomposition on pt-based model catalysts: A theoretical study

Journal of Computational Chemistry

Volumn 31, Issue 10, 2010, Pages 2023-2037

  Niu, Cui Yu ^a   Jiao, Jiao ^a   Xing, Bin ^b   Wang, G C ^a   Bu, Xian He ^a  

^a NANKAI UNIVERSITY   (China)

^b TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Density functional theory; Methanol decomposition; Pt(110)(1 1); Pt(110)(2 1); Pt(111); Pt defect; Pt step; Reaction mechanism; Slab model; Structure insensitivity

Indexed keywords

METHANOL DECOMPOSITION; PT(1 1 0); PT(111); REACTION MECHANISM; SLAB MODEL;

ACTIVATION ENERGY; ADSORPTION; CATALYSTS; DECOMPOSITION; DEFECT DENSITY; DEFECTS; DENSITY FUNCTIONAL THEORY; METHANOL; PLATINUM ALLOYS; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

PLATINUM;

METHANOL; PLATINUM;

ADSORPTION; ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; QUANTUM THEORY;

ADSORPTION; CATALYSIS; METHANOL; MODELS, CHEMICAL; PLATINUM; QUANTUM THEORY;

EID: 77953436046     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.10021/jcc.21487     Document Type: Article

References (45)

1. Keim, W. Ed. Catalysis in Cl Chemistry; Reidel: Dordrecht, The Netherlands, 1983.
2. Fox, J. M., III. Catal. Rev Sci Eng 1993, 35 169.
3. Hamnett, A. Catal Today 1997, 38, 445.
4. Williams, K.; Burstein, T. Catal Today 1997, 38, 401.
5. Burstein, G.; Barnett, C.; Kucernak, A.; Williams, K. Catal Today 1997, 38, 425.
6. Beden, B.; Lamy, C.; Leger, C. J. R. In Electrocatalytic Oxidation of Oxygenated Aliphatic Organic Compounds at. Noble Metal Electrodes, Vol. 22; Bockris, J. O. M.; Conway, B. E.; White, R. E., Eds.; Plenum Publishers: New York, 1992; p. 566.
7. Greeley, J.; Mavrikakis, M. J. Am Chem Soc 2004, 126, 3910.
8. National Research Council Catalysis Looks to the Future; National Academy Press: Washington D.C., 1992.
9. Sexton, B. A. Surf Sci 1981, 102, 271.
10. Gibson, K. D.; Dubois, L. H. Surf Sci 1990, 233, 59.
11. Davis, J. L.; Barteau, M. A. Surf Sci 1987, 187, 387.
12. Akhter, S.; White, J. M. Surf Sci 1986, 167, 101.
13. Levis, R. J.; Jiang, Z. C.; Winograd, N.; Akhter, S.; White, K. M. Catal Lett 1988, 1, 385.
14. Kua, J.; Goddard, W. A. J Am Chem Soc 1999, 121, 10928.
15. Ishikawa, Y.; Liao, M.; Cabrera, C. R. Surf Sci 2000, 463, 66.
16. Desai, S. K.; Neurock, M.; Kourtakis, K. J Phys Chem B 2002, 106, 2559.
17. Greeley, J.; Mavrikakis, M. J Am Chem Soc 2002, 124, 7193.
18. Franaszczuk, K.; Herrero, E.; Zeienay, P.; Wieckowski, A.; Wang, J.; Masel, R. T. J Phys Chem 1992, 96, 8509.
19. Wang, J.; Masel, R. I. Surf Sci 1991, 243, 199.
20. Wang, J.; Masel, R. I. J Am Chem Soc 1991, 113, 5850.
21. Wang, J.; Masel, R. I. J Catal 1990, 126, 519.
22. Masel, R. I. Chemical Kinetics and Catalysis; Wiley: New York, 2001; p. 283.
23. Attard, G. A.; Chibane, K.; Ebert, H. D.; Parsons, R. Surf Sci 1989, 224, 311.
24. Kresse, G.; Hafner, J. Phys Rev B 1993, 47, R558.
25. Kohn, W.; Sham, L. J. Phys Rev 1965, 140, 1133A.
26. Blöchl, P. E. Phys Rev B 1994, 50, 17953.
27. Kresse, G.; Joubert, D. Phy Rev B 1999, 59, 1758.
28. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 45, 13244.
29. Mills, G.; Jonsson, H. Phys Rev Lett 1994, 72, 1124.
30. Mills, G.; Jonsson, H.; Schenter, G. K. Surf Sci 1995, 324, 305.
31. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. Chem Phys 2000, 113, 9901.
32. Greeley, J.; Mavrikakis, M. Surf Sci 2003, 540, 215.
33. Wang, G. C.; Zhou, Y. H.; Morikawa, Y.; Nakamura, J.; Cai, Z. S.; Zhao, X. Z. J Phys Chem B 2005, 109, 65.
34. Kizhakevariam, N.; Stuve, E. M. Surf Sci 1993, 286, 246.
35. Brogan, M. S.; Cairns, J. A.; Dines, T. J.; Rochester, C. H. Spectrochim Acta A 1997, 53, 943.
36. Ehlers, D. H.; Spitzer, A.; Luth, H. Surf Sci 1985, 160, 57.
37. Jacob, T.; Goddard, W. A., III. J Phys Chem B 2005, 109, 297.
38. Jacob, T.; Goddard, W. A., III. J Phys Chem B 2004, 108, 8311.
39. Lide, D. R. CRC Handbook of Chemistry and Physics, 84th ed.; CRC Press: Boca Raton, Florida, 2003-2004.
40. Greeley, J.; Mavrikakis, M. J Catal 2002, 208, 291.
41. Sakong, S.; Gross, A. J Phys Chem A 2007, 111, 8814.
42. Mei, D. H.; Xu, L. J.; Henkelman, G. J Phys Chem C 2009, 113, 4522.
43. Zhou, Y. H.; Lv, P. H.; Wang, G. C. J Mol Catal 2006, 258, 203.
44. Hammer, B.; Nørskov, J. K. Adv Catal. 2000, 45, 71.
45. Wang, H. F.; Liu, Z. P. J Am Chem Soc 2008, 130, 10996.