Influence of step defects on the H 2S splitting on copper surfaces from first-principles microkinetic modeling

Journal of Physical Chemistry C

Volumn 116, Issue 38, 2012, Pages 20321-20331

  Tang, Qian Lin ^a   Zhang, Si Rui ^a   Liang, Yan Ping ^a  

^a XIDIAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; ALTERNATIVE PATH; ATOMIC LEVELS; BOND CLEAVAGES; COPPER SURFACE; CU-BASED; DECOMPOSITION PROCESS; DISPROPORTIONATION REACTIONS; DISSOCIATIVE ADSORPTION; DRIVING FORCES; METALLIC COPPER; MICROKINETIC MODELING; MOLECULAR ADSORPTION; PERIODIC DENSITY FUNCTIONAL THEORY; RATE-LIMITING STEPS; REACTION CONDITIONS; REALISTIC ENVIRONMENTS; REGULAR SURFACES; STRUCTURE-SENSITIVE; SULFUR POISONING; SULFUR PRODUCTION; SULFUR RESISTANCE; THERMODYNAMIC FACTORS; WATER-GAS SHIFTS; WGS REACTIONS;

ADSORPTION; CALCULATIONS; CATALYST ACTIVITY; CATALYST POISONING; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; HYDROGEN SULFIDE; SULFUR; SURFACE DEFECTS; SURFACE REACTIONS;

WATER GAS SHIFT;

EID: 84866881733     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp304106f     Document Type: Article

References (75)

1. Tang, Q.-L.; Chen, Z.-X.; He, X. Surf. Sci. 2009, 603, 2138-2144
2. Schumacher, N.; Boisen, A.; Dahl, S.; Gokhale, A. A.; Kandoi, S.; Grabow, L. C.; Dumesic, J. A.; Mavrikakis, M.; Chorkendorff, I. J. Catal. 2005, 229, 265-275
3. Koryabkina, N. A.; Phatak, A. A.; Ruettinger, W. F.; Farrauto, R. J.; Ribeiro, F. H. J. Catal. 2003, 217, 233-239
4. He, H. P.; Wood, A.; Steedman, D.; Tilleman, M. Solid State Ionics 2008, 179, 1478-1482
5. Fishtik, I.; Datta, R. Surf. Sci. 2002, 512, 229-254
6. Tang, Q.-L.; Liu, Z.-P. J. Phys. Chem. C 2010, 114, 8423-8430
7. Nakamura, J.; Campbell, J. M.; Campbell, C. T. J. Chem. Soc., Faraday Trans. 1990, 86, 2725-2734
8. Gokhale, A. A.; Dumesic, J. A.; Mavrikakis, M. J. Am. Chem. Soc. 2008, 130, 1402-1414
9. Rodriguez, J. A.; Liu, P.; Wang, X.; Wen, W.; Hanson, J.; Hrbek, J.; Pérez, M.; Evans, J. Catal. Today 2009, 143, 45-50
10. Rodriguez, J. A.; Liu, P.; Hrbek, J.; Evans, J.; Pérez, M. Angew. Chem., Int. Ed. 2007, 46, 1329-1332
11. Peng, S.-F.; Ho, J.-J. J. Phys. Chem. C 2010, 114, 19489-19495
12. Choi, Y. M.; Compson, C.; Lin, M. C.; Liu, M. J. Alloys Compd. 2007, 427, 25-29
13. Spencer, M. S. Top. Catal. 1999, 8, 259-266
14. ter Maat, H.; Hogendoorn, J. A.; Versteeg, G. F. Sep. Purif. Technol. 2005, 43, 199-213
15. Twigg, M. V.; Spencer, M. S. Appl. Catal., A 2001, 212, 161-174
16. Reid, M.; Punch, J.; Garfias-Mesias, L. F.; Shannon, K.; Belochapkine, S.; Tanner, D. A. J. Electrochem. Soc. 2008, 155, C147-C153
17. Yasyerli, S. Chem. Eng. Process. 2008, 47, 577-584
18. Ínoǧlu, N.; Kitchin, J. R. J. Catal. 2009, 261, 188-194
19. Campbell, C. T.; Koel, B. E. Surf. Sci. 1987, 183, 100-112
20. Domange, J. L.; Oudar, J. Surf. Sci. 1968, 11, 124-142
21. Uy, P. S.; Bardolle, J.; Bujor, M. Surf. Sci. 1983, 134, 713-721
22. Choi, Y. M.; Compson, C.; Lin, M. C.; Liu, M. Chem. Phys. Lett. 2006, 421, 179-183
23. Alfonso, D. R. Surf. Sci. 2008, 602, 2758-2768
24. Hyman, M. P.; Loveless, B. T.; Medlin, J. W. Surf. Sci. 2007, 601, 5382-5393
25. Abufager, P. N.; Lustemberg, P. G.; Crespos, C.; Busnengo, H. F. Langmuir 2008, 24, 14022-14026
26. Larson, R. S. J. Electrochem. Soc. 2002, 149, B40-B46
27. Zambelli, T.; Wintterlin, J.; Trost, J.; Ertl, G. Science 1996, 273, 1688-1690
28. Greeley, J.; Nørskov, J. K.; Mavrikakis, M. Annu. Rev. Phys. Chem. 2002, 53, 319-348
29. Rodriguez, J. A.; Jirsak, T.; Chaturvedi, S. J. Chem. Phys. 1999, 111, 8077-8087
30. Tang, Q.-L.; Chen, Z.-X. J. Chem. Phys. 2007, 127, 104707
31. Tang, Q.-L.; Chen, Z.-X. Surf. Sci. 2007, 601, 954-964
32. Inderwildi, O. R.; Lebiedz, D.; Deutschmann, O.; Warnatz, J. ChemPhysChem 2005, 6, 2513-2521
33. Saito, M.; Murata, K. Catal. Surv. Asia 2004, 8, 285-294
34. Paredis, K.; Ono, L. K.; Mostafa, S.; Li, L.; Zhang, Z.; Yang, J. C.; Barrio, L.; Frenkel, A. I.; Cuenya, B. R. J. Am. Chem. Soc. 2011, 133, 6728-6735
35. Chen, Z.-X.; Lim, K. H.; Neyman, K. M.; Rösch, N. J. Phys. Chem. B 2005, 109, 4568-4574
36. Vendelbo, S. B.; Johansson, M.; Mowbray, D. J.; Andersson, M. P.; Abild-Pedersen, F.; Nielsen, J. H.; Nørskov, J. K.; Chorkendorff, I. Top. Catal. 2010, 53, 357-364
37. Sakakini, B. H.; Tabatabaei, J.; Watson, M. J.; Waugh, K. C. J. Mol. Catal. A: Chem. 2000, 162, 297-306
38. Hadden, R. A.; Sakakini, B.; Tabatabaei, J.; Waugh, K. C. Catal. Lett. 1997, 44, 145-151
39. Liu, P.; Rodriguez, J. A. J. Chem. Phys. 2007, 126, 164705
40. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561
41. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115-13118
42. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50
43. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
44. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251-14269
45. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249
46. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
47. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
48. Xu, X.; Goodman, D. W. J. Phys. Chem. 1993, 97, 683-689
49. Somorjai, G. A. J. Mol. Struct. (THEOCHEM) 1998, 424, 101-117
50. Liu, Z.-P.; Jenkins, S. J.; King, D. A. J. Am. Chem. Soc. 2004, 126, 10746-10756
51. Nørskov, J. K.; Bligaard, T.; Logadottir, A.; Bahn, S.; Hansen, L. B.; Bollinger, M.; Bengaard, H.; Hammer, B.; Sljivancanin, Z.; Mavrikakis, M.; Xu, Y.; Dahl, S.; Jacobsen, C. J. H. J. Catal. 2002, 209, 275-278
52. Besenbacher, F.; Nørskov, J. K. Prog. Surf. Sci. 1993, 44, 5-66
53. Neugebauer, J.; Scheffler, M. Phys. Rev. B 1992, 46, 16067-16080
54. Makov, G.; Payne, M. C. Phys. Rev. B 1995, 51, 4014-4022
55. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
56. Methfessel, M.; Paxton, A. T. Phys. Rev. B 1989, 40, 3616-3621
57. Gokhale, A. A.; Kandoi, S.; Greeley, J. P.; Mavrikakis, M.; Dumesic, J. A. Chem. Eng. Sci. 2004, 59, 4679-4691
58. Filhol, J.-S.; Simon, D.; Sautet, P. J. Phys. Chem. B 2003, 107, 1604-1615
59. Reuter, K.; Scheffler, M. Phys. Rev. B 2001, 65, 035406
60. Chorkendorff, I.; Niemantsverdriet, J. W. Concepts of Modern Catalysis and Kinetics; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, 2003; pp 100-108.
61. Lide, D. R. CRC Handbook of Chemistry and Physics, 84 th ed.; CRC Press: Boca Raton, FL, 2003-2004; p 5-2.
62. http://webbook.nist.gov/.
63. Lim, K. H.; Moskaleva, L. V.; Rösch, N. ChemPhysChem 2006, 7, 1802-1812
64. Mills, G.; Jónsson, H.; Schenter, G. K. Surf. Sci. 1995, 324, 305-337
65. Pulay, P. Chem. Phys. Lett. 1980, 73, 393-398
66. Tang, Q.-L.; Hong, Q.-J.; Liu, Z.-P. J. Catal. 2009, 263, 114-122
67. Wynne-Jones, W. F. K.; Eyring, H. J. Chem. Phys. 1935, 3, 492-502
68. Ínoǧlu, N.; Kitchin, J. R. Mol. Simul. 2009, 35, 936-941
69. Henderson, M. A. Surf. Sci. Rep. 2002, 46, 1-308
70. Brönsted, J. N. Chem. Rev. 1928, 5, 231-338
71. Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1936, 32, 1333-1360
72. Bu, Y. Chem. Phys. 2001, 273, 103-115
73. Ling, D. T.; Miller, J. N.; Weissman, D. L.; Pianetta, P.; Stefan, P. M.; Lindau, I.; Spicer, W. E. Surf. Sci. 1983, 124, 175-187
74. Reuter, K.; Scheffler, M. Phys. Rev. B 2006, 73, 045433
75. Williams, W. D.; Shekhar, M.; Lee, W.-S.; Kispersky, V.; Delgass, W. N.; Ribeiro, F. H.; Kim, S. M.; Stach, E. A.; Miller, J. T.; Allard, L. F. J. Am. Chem. Soc. 2010, 132, 14018-14020