Density functional theoretical study of decomposition of methane on clean Pd(111) and oxygen-modified Pd(111) surfaces

Cuihua Xuebao/Chinese Journal of Catalysis

Volumn 30, Issue 12, 2009, Pages 1269-1275

  Lü, Cunqin ^a,b   Ling, Kaicheng ^a   Wang, Guichang ^c  

^a TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

^b SHANXI DATONG UNIVERSITY   (China)

^c NANKAI UNIVERSITY   (China)

Author keywords

Decomposition; Density functional theory; Generalized gradient approximation; Methane; Oxygen atom modification; Palladium; Slab model

Indexed keywords

EID: 74949139575     PISSN: 02539837     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (46)

1. Burch R, Crittle D J, Hayes M J. Catal Today, 1999, 47: 229
2. Su S C, Carstens J N, Bell A T. J Catal, 1998, 176: 125
3. Paul J F, Sautet P. J Phys Chem B, 1998, 102: 1578
4. Solymosi F, Erdohelyi A, Cserenyi J, Felvegi A. J Catal, 1994, 147: 272
5. Wang Y N, Herman R G, Klier K. Surf Sci, 1992, 279: 33
6. Valden M, Pere J, Xiang N, Pessa M. Chem Phys Lett, 1996, 257: 289
7. Zhang C J, Hu P. J Chem Phys, 2002, 116: 322
8. Liu Z P, Hu P. J Am Chem Soc, 2003, 125: 1958
9. Torres D, Illas F, Lambert R M. J Catal, 2008, 260: 380
10. Shustorovich E, Bell A T. Surf Sci, 1992, 268: 397
11. Sexton B A, Hughes A E, Avery N R. Surf Sci, 1985, 155: 366
12. Au C T, Roberts M W. Chem Phys Lett, 1980, 74: 472
13. Tao S X, Wang G C, Bu X H. J Phys Chem B, 2006, 110: 26045
14. Afsin B, Davies P R, Pashusky A, Roberts M W, Vincent D. Surf Sci, 1993, 284: 109
15. Boronin A, Pashusky A, Roberts M W. Catal Lett, 1992, 16: 345
16. Xue L Q, Pang X Y, Wang G C. J Phys Chem C, 2007, 111: 2223
17. Kresse G, Furthmüller J. Phys Rev B, 1996, 54: 11169
18. Blöchl P E. Phys Rev B, 1994, 50: 17953
19. 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
20. Mortensen J J, Kaasbjerg K, Frederiksen S L, Nørskov J K, Sethna J P, Jacobsen K W. Phys Rev Lett, 2005, 95: 216401
21. Henkelman G, Uberuaga B P, Jónsson H. J Chem Phys, 2000, 113: 9901
22. Öström H, Ogasawara H, Näsaund L A, Pettersson L G M, Nilsson A. Phys Rev Lett, 2006, 96: 146104
23. Ni Zh M, Mao J H, Pan G X, Xu Q, Li X N. Acta Phys-Chim Sin, 2009, 25: 876
24. Yang H, Whitten J L. J Chem Phys, 1992, 96: 5529
25. Burghgraef H, Jansen A P J, van Santen R. A. J Chem Phys, 1993, 98: 8810
26. Michaelides A, Hu P. J Chem Phys, 2000, 112: 8120
27. Zhu Y A, Dai Y C, Chen D, Yuan W K. J Mol Catal A, 2007, 264: 299
28. Nørskov J K, Bligaard T, Hvolbæk B, Abild-Pedersen F, Chorkendorff I, Christensen C H. Chem Soc Rev, 2008, 37: 2163
29. Klier K, Hess J S, Herman R G. J Chem Phys, 1997, 107: 4033
30. Wang Y N, Herman R G, Klier K. Surf Sci, 1992, 279: 33
31. Campbell C T. Curr Opin Solid State Mater Sci, 1998, 3: 439
32. McLeod A S, Gladden L F. J Catal, 1998, 173: 43
33. Winters H F. J Chem Phys, 1975, 62: 2454
34. Winters H F. J Chem Phys, 1976, 64: 3495
35. Chen J G G. Chem Rev, 1996, 96: 1447
36. Xu Y, Greeley J, Mavrikakis M. J Am Chem Soc, 2005, 127: 12823
37. Hammer B, Morikawa Y, Nørskov J K. Phys Rev Lett, 1996, 76: 2141
38. Kratzer P, Hammer B, Nørskov J K. J Chem Phys, 1996, 105: 5595
39. Ulitsky A, Elber R. J Chem Phys, 1990, 92: 1510
40. Feibelman P J, Hamann D R. Phys Rev Lett, 1984, 52: 61
41. Cao Y L, Chen Z X. Phys Chem Chem Phys, 2007, 9: 739
42. Fratesi G, de Gironcoli S. J Chem Phys, 2006, 125: 044701
43. Liu Z P, Hu P. J Chem Phys, 2001, 114: 8244
44. Mortensen J J, Hammer B, Nørskov J K. Surf Sci, 1998, 414: 315
45. Alavi A, Hu P J, Deutsch T, Silverstrelli P L, Hutter J. Phys Rev Lett, 1998, 80: 3650
46. Bleakley K, Hu P. J Am Chem Soc, 1999, 121: 7644