First principles study of steam carbon reaction on γ-Fe(111) surface

Journal of Physical Chemistry C

Volumn 115, Issue 24, 2011, Pages 12068-12076

  Zhang, Qingfan ^a   Han, Bo ^a   Heier, Kevin ^b   Li, Jimmy X ^b   Hoffman, John ^b   Lin, Minfa ^b   Derecskei Kovacs, Agnes ^b   Cheng, Hansong ^a,c  

^a CHINA UNIVERSITY OF GEOSCIENCES   (China)

^b AIR PRODUCTS AND CHEMICALS INC   (United States)

^c NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; ADSORBED CO; BACK-DONATION; CARBON DEPOSITION; CATASTROPHIC FAILURES; ELEMENTARY PROCESS; FIRST-PRINCIPLES STUDY; HIGH TEMPERATURE; INDUSTRIAL PROCESSS; MAIN COMPONENT; METAL DUSTING; MINIMUM ENERGY; PERIODIC DENSITY FUNCTIONAL THEORY; REACTION MECHANISM;

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; STEAM; SURFACES;

SURFACE REACTIONS;

EID: 79959257657     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp2019507     Document Type: Article

References (43)

1. Takeguchi, T.; Kani, Y.; Yano, T.; Kikuchi, R.; Eguchi, K.; Tsujimoto, K.; Uchida, Y.; Ueno, A.; Omoshiki, K.; Aizawa, M. J. Power Sources 2002, 112, 588
2. Shamsi, A. Appl. Catal., A 2004, 277, 23
3. Holland, M. L.; De Bruyn, H. J. Int. J. Pressure Vessels Piping 1996, 66, 125
4. Sehested, J. Catal. Today 2006, 111, 103
5. Forseth, S.; Kofstad, P. Mater. Corros. 1995, 46, 201
6. Grabke, J. C. N. P. a. H. J. Oxid. Met. 1993, 39, 437
7. Han, G. W.; Feng, D.; Deng, B. Corros. Sci. 2004, 46, 443
8. Szakalos, P.; Pettersson, R.; Hertzman, S. Corros. Sci. 2002, 44, 2253
9. Szaklaos, P.; Lundberg, M.; Pettersson, R. Corros. Sci. 2006, 48, 1679
10. Voisey, K. T.; Liu, Z.; Stott, F. H. Appl. Surf. Sci. 2006, 252, 3658
11. Zhang, J.; Young, D. J. Oxid. Met. 2008, 70, 189
12. Klöwer, J.; Grabke, H. J.; Müller-Lorenz, E. M. Mater. Corros. 1998, 49, 328
13. Dettenwanger, F.; Grotmann, D.; Friedrich, H.; Berghof-Hasselbaher, E.; Schorr, M.; Schutze, M. Mater. Corros. 1999, 50, 289
14. Grabke, H. J.; Spiegel, M. Mater. Corros. 2003, 54, 799
15. Schneider, A.; Viefhaus, H.; Inden, G.; Grabke, H. J.; Müller-Lorenz, E. M. Mater. Corros. 1998, 49, 336
16. Grabke, H. J.; Moszynski, D.; Müller-Lorenz, E. M.; Schneider, A. Surf. Interface Anal. 2002, 34, 369
17. Chun, C. M.; Ramanarayanan, T. A.; Mumford, J. D. Mater. Corros. 1999, 50, 634
18. Zhang, J.; Young, D. J. Corros. Sci. 2007, 49, 1496
19. Grabke, H. J. Mater. Corros. 1998, 49, 303
20. Cheng, H.; Reiser, D. B.; Mathias, P. M.; S., D., Jr. AlChE J. 1998, 44, 188
21. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B: Condens. Matter 1992, 46, 6671
22. Ge, Q.; Jenkins, S. J.; King, D. A. Chem. Phys. Lett. 2000, 327, 125
23. Jenkins, S. J.; Leszczynski, J. Theoretical and Computational Chemistry; Elsevier: New York, 2004; Chapter 8 Spin-polarised surfaces: Current state of density functional theory investigations; Vol. 15, pp 261.
24. Lindan, P. J. D.; Harrison, N. M.; Gillan, M. J.; White, J. A. Phys. Rev. B: Condens. Matter 1997, 55, 15919
25. Tang, W. J. Phys.: Condens. Matter 2009, 21, 084204
26. Sheppard, D.; Terrell, R.; Henkelman, G. J. Chem. Phys. 2008, 128, 134106
27. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. J. Chem. Phys. 2000, 113, 9901
28. Henkelman, G.; Jonsson, H. J. Chem. Phys. 2000, 113, 9978
29. Zhou, Y.; Zhang, W.; Zhong, L.; Nie, X.; Wang, D.-s. J. Magn. Magn. Mater. 1997, 167, 136
30. Tateyama, S.; Shibuta, Y.; Suzuki, T. Scr. Mater. 2008, 59, 971
31. van Steen, E.; van Helden, P. J. Phys. Chem. C 2010, 114, 5932
32. Pavão, A. C.; Guimarães, T. C. F.; Lie, S. K.; Taft, C. A.; Lester, W. A., Jr. J. Mol. Struct. (THEOCHEM) 1998, 458, 99
33. Sung, S. S.; Hoffmann, R. J. Am. Chem. Soc. 1985, 107, 578
34. Moon, D. W.; Bernasek, S. L.; Dwyer, D. J.; Gland, J. L. J. Am. Chem. Soc. 1985, 107, 4363
35. Moon, D. W.; Dwyer, D. J.; Bernasek, S. L. Surf. Sci. 1985, 163, 215
36. Moon, D. W.; Cameron, S.; Zaera, F.; Eberhardt, W.; Carr, R.; Bernasek, S. L.; Gland, J. L.; Dwyer, D. J. Surf. Sci. 1987, 180, L123
37. Cameron, S. D.; Dwyer, D. J. Langmuir 1988, 4, 282
38. Aray, Y.; Rodriguez, J. Surf. Sci. 1998, 405, L532
39. Stibor, A.; Kresse, G.; Eichler, A.; Hafner, J. Surf. Sci. 2002, 507-510, 99
40. Chen, Y.-H.; Cao, D.-B.; Jun, Y.; Li, Y.-W.; Wang, J.; Jiao, H. Chem. Phys. Lett. 2004, 400, 35
41. Jiang, D. E.; Carter, E. A. Surf. Sci. 2004, 570, 167
42. Bromfield, T. C.; Curulla Ferré, D.; Niemantsverdriet, J. W. ChemPhysChem 2005, 6, 254
43. Orita, H.; Itoh, N.; Inada, Y. Surf. Sci. 2004, 571, 161