Water-gas shift reaction on oxideCu(111): Rational catalyst screening from density functional theory

Journal of Chemical Physics

Volumn 133, Issue 20, 2010, Pages

  Liu, Ping ^a  

^a BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST SCREENING; CU OXIDE; CU(1 1 1); DESCRIPTORS; ELECTRON DENSITIES; GRAND CHALLENGE; INVERSE MODELS; METAL SITES; METAL-OXIDE; NANOCATALYSTS; REACTION ENERGY; REACTION MECHANISM; REDUCIBLE OXIDES; TIO; WATER DISSOCIATION; WATER-GAS-SHIFT REACTIONS; WGS REACTIONS;

CATALYSIS; DENSITY FUNCTIONAL THEORY; DISSOCIATION;

CATALYST ACTIVITY;

EID: 78650140551     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3506897     Document Type: Article

References (45)

1. J. A. Rodriguez, P. Liu, X. Wang, W. Wen, J. Hanson, J. Hrbek, J. Prez, and M. Evans, Catal. Today 143, 45 (2009). 10.1016/j.cattod.2008.08.022
2. J. K. Norskov, T. Bligaard, J. Rossmeisl, and C. H. Christensen, Nat. Chem. 1, 37 (2009); 10.1038/nchem.121 P. Strasser, Q. Fan, M. Devenney, W. H. Weinberg, P. Liu, and J. K. Nrskov, J. Phys. Chem. B 107, 11013 (2003). 10.1021/jp030508z
3. H. Y. Kim, H. M. Lee, R. G. S. Pala, V. Shapovalov, and H. Metiu, J. Phys. Chem. C 112, 12398 (2008). 10.1021/jp802296g
4. Catalyst Handbook, edited by, M. V. Twigg, (Wolfe, England, 1989).
5. R. Burch, Phys. Chem. Chem. Phys. 8, 5483 (2006). 10.1039/b607837k
6. Q. Fu, H. Saltsburg, and M. Flytzani-Stephanopoulos, Science 301, 935 (2003). 10.1126/science.1085721 (Pubitemid 36994798)
7. J. B. Park, J. Graciani, J. Evans, D. Stacchiola, S. D. Senanayake, L. Barrio, P. Liu, J. F. Sanz, J. Hrbek, and J. A. Rodriguez, J. Am. Chem. Soc. 132, 356 (2010). 10.1021/ja9087677
8. J. A. Rodrguez, J. Evans, J. Graciani, J. Park, P. Liu, J. Hrbek, and J. F. Sanz, J. Phys. Chem. C 113, 7364 (2009). 10.1021/jp900483u
9. J. B. Park, J. Graciani, J. Evans, D. Stacchiola, S. Ma, P. Liu, A. Nambu, J. F. Sanz, J. Hrbek, and J. A. Rodriguez, Proc. Natl. Acad. Sci. U.S.A. 106, 4975 (2009). 10.1073/pnas.0812604106
10. J. A. Rodriguez, J. Graciani, J. Evans, J. B. Park, F. Yang, D. Stacchiola, S. D. Senanayake, S. Ma, M. Prez, P. Liu, J. F. Sanz, and J. Hrbek, Angew. Chem. Int. Ed. 48, 8047 (2009). 10.1002/anie.200903918
11. J. A. Rodriguez, S. Ma, P. Liu, J. Hrbek, J. Evans, and M. Prez, Science 318, 1757 (2007). 10.1126/science.1150038 (Pubitemid 350274381)
12. J. A. Rodriguez, P. Liu, J. Hrbek, M. Prez, and J. Evans, J. Mol. Catal. A 281, 59 (2008). 10.1016/j.molcata.2007.07.032 (Pubitemid 351215954)
13. R. Si and M. Flytzani-Stephanopoulos, Angew. Chem. Int. Ed. 47, 2884 (2008); W. Q. Han, W. Wen, J. C. Hanson, X. Teng, N. Marinkovic, and J. A. Rodriguez, J. Phys. Chem. C 113, 21949 (2009). 10.1002/anie.200705828
14. J. A. Rodriguez, P. Liu, J. Hrbek, J. Evans, and M. Perez, Angew. Chem. Int. Ed. 46, 1329 (2007). 10.1002/anie.200603931 (Pubitemid 46981388)
15. L. M. Molina, M. D. Rasmussen, and B. Hammer, J. Chem. Phys. 120, 7673 (2004); 10.1063/1.1687337 S. Laursen and S. Linic, Phys. Chem. Chem. Phys. 11, 11006 (2009); 10.1039/b912641d Z. Liu, X. Gong, J. Kohanoff, C. Sanchez, and P. Hu, Phys. Rev. Lett. 91, 266102 (2003). 10.1103/PhysRevLett.91.266102
16. P. Liu and J. A. Rodriguez, J. Chem. Phys. 126, 164705 (2007). 10.1063/1.2722747 (Pubitemid 46685469)
17. Q. Fu, W. Li, Y. Yao, H. Liu, H. Su, D. Ma, X. Gu, L. Chen, Z. Wang, H. Zhang, B. Wang, and X. Bao, Science 328, 1141 (2010). 10.1126/science.1188267
18. M. C. Payne, D. C. Allan, T. Arias, and J. D. Johannopoulus, Rev. Mod. Phys. 64, 1045 (1992). 10.1103/RevModPhys.64.1045
19. P. Liu and J. A. Rodriguez, J. Phys. Chem. B 110, 19418 (2006); 10.1021/jp0621629 P. Liu, J. A. Rodriguez, Y. Takahashi, and K. Nakamura, J. Catal. 262, 294 (2009). 10.1016/j.jcat.2009.01.006
20. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
21. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
22. B. Hammer, L. B. Hansen, and J. K. Nrskov, Phys. Rev. B 59, 7413 (1999). 10.1103/PhysRevB.59.7413
23. L. Grabow, Y. Xu, and M. Mavrikakis, Phys. Chem. Chem. Phys. 8, 3369 (2006). 10.1039/b606131a
24. K. B. Wiberg and P. R. Rablen, J. Comput. Chem. 14, 1504 (1993); H. J. Chang, F. Harrison, T. A. Kaplan, and S. D. Mahanti, Phys. Rev. B 49, 15753 (1994)
25. B. J. C. W. and P. S. Bagus, J. Chem. Phys. 81, 5889 (1984). 10.1002/jcc.540141213
26. A. A. Gokhale, J. A. Dumesic, and M. Mavrikakis, J. Am. Chem. Soc. 130, 1402 (2008). 10.1021/ja0768237 (Pubitemid 351171021)
27. Q. L. Tang, Z. X. Chen, and X. He, Surf. Sci. 603, 2138 (2009). 10.1016/j.susc.2009.04.011
28. G. C. Chinchen, M. S. Spencer, K. C. Waugh, and D. A. Waugh, J. Chem. Soc., Faraday Trans. 1 83, 2193 (1987); 10.1039/f19878302193 P. B. Rasmussen, P. M. Holmblad, T. Askgaard, C. V. Ovesen, P. Stoltze, J. K. Nrskov, and I. Chorkendorff, Catal. Lett. 26, 373 (1994). 10.1007/BF00810611
29. Q. L. Tang and Z. P. Liu, J. Phys. Chem. C 114, 8423 (2010); 10.1021/jp100864j
30. L. C. Grabow, A. A. Gokhale, S. T. Evans, J. A. Dumesic, and M. Mavrikakis, J. Phys. Chem. C 112, 4068 (2008). 10.1021/jp7099702
31. J. Graciani, J. J. Plata, J. F. Sanz, P. Liu, and J. A. Rodriguez, J. Chem. Phys. 131, 104703 (2010). 10.1063/1.3337918
32. N. Schumacher, A. Boisen, S. Dahl, A. A. Gokhale, S. Kandoi, L. C. Grabow, J. A. Dumesic, M. Mavrikakis, and I. Chorkendorff, J. Catal. 229, 265 (2005). 10.1016/j.jcat.2004.10.025
33. M. A. Henderson, Surf. Sci. Rep. 46, 1 (2002); 10.1016/S0167-5729(01) 00020-6
34. G. Ketteler, S. Yamamoto, S. Bluhm, K. Andersson, D. E. Starr, D. F. Ogletree, H. Ogasawara, A. Nilsson, and M. Salmeron, J. Phys. Chem. C 111, 8278 (2007); 10.1021/jp068606i (Pubitemid 47012681)
35. S. Li, Z. Zhang, S. Sheppard, B. D. Kay, J. M. White, Y. Du, I. Lyubinetsky, G. Henkelman, and Z. Dohnlek, J. Am. Chem. Soc. 130, 9080 (2008). 10.1021/ja8012825 (Pubitemid 352000847)
36. C. T. Campbell, K. A. Daube, and J. M. White, Surf. Sci. 182, 458 (1987); 10.1016/0039-6028(87)90013-6
37. T. Fujitani, I. Nakamura, U. T., and J. Nakamura, Surf. Sci. 383, 285 (1997). 10.1016/S0039-6028(97)00192-1
38. M. Kunat, S. G. Girol, U. Burghaus, and C. Woll, J. Phys. Chem. B 107, 14350 (2003). 10.1021/jp030675z
39. T. Matsuhisa, in Catalysis, edited by, J. J. Spivey, (The Royal Society of Chemistry, Thomas Graham House, Cambridge, 1996), Vol. 12, p. 14. 10.1039/9781847553249-00001
40. I. Nakamura, T. Fujitani, T. Uchijima, and J. Nakamura, Surf. Sci. 400, 387 (1998). 10.1016/S0039-6028(97)00899-6
41. P. D. C. King, T. D. Veal, A. Schleife, J. Ziga-Prez, B. Martel, P. H. Jefferson, F. Fuchs, V. Muoz-Sanjos, F. Bechstedt, and C. F. McConville1, Phys. Rev. B 79, 205205 (2009). 10.1103/PhysRevB.79.205205
42. R. Coquet and D. J. Willock, Phys. Chem. Chem. Phys. 7, 3819 (2005). 10.1039/b511044k
43. D. O. Scanlon, G. W. Watson, D. J. Payne, G. R. Atkinson, R. G. Egdell, and D. S. L. Law, J. Phys. Chem. C 114, 4636 (2010). 10.1021/jp9093172
44. F. Cor, M. G. Stachiotti, C. R. A. Catlow, and C. O. Rodriguez, J. Phys. Chem. B 101, 3945 (1997). 10.1021/jp963724z
45. F. Cor, A. Patel, N. M. Harrison, C. Roettic, and C. R. A. Catlowa, J. Mater. Chem. 7, 959 (1997). 10.1039/a607439a