First-principles analysis of the C-N bond scission of methylamine on Mo-based model catalysts

Journal of Chemical Physics

Volumn 132, Issue 4, 2010, Pages

  Lv, Cun Qin ^a,b   Li, Jun ^c   Tao, Shu Xia ^c   Ling, Kai Cheng ^a   Wang, Gui Chang ^c  

^a TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

^b SHANXI DATONG UNIVERSITY   (China)

^c NANKAI UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BOND SCISSIONS; BOND-BREAKING; CATALYTIC PROPERTIES; FIRST-PRINCIPLES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; MODEL CATALYSTS; PT(100); REACTION BARRIERS; TRANSITION METAL CARBIDE;

ACTIVATION ENERGY; ADSORPTION; CARBIDES; DENSITY FUNCTIONAL THEORY; NITRIDES; OXYGEN; PLATINUM; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

MOLYBDENUM;

EID: 75749132452     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3292028     Document Type: Article

References (43)

1. A. J. Hernández-Maldonado and R. T. Yang, Angew. Chem., Int. Ed. ACIEF5 1433-7851 43, 1004 (2004). 10.1002/anie.200353162 (Pubitemid 39258002)
2. P. Liu and J. A. Rodriguez, Catal. Lett. CALEER 1011-372X 91, 247 (2003). 10.1023/B:CATL.0000007163.01772.19
3. J. Eng, Jr., B. E. Bent, B. Frühberger, and J. G. Chen, Langmuir LANGD5 0743-7463 14, 1301 (1998). 10.1021/la970709s
4. P. Clark and S. T. Oyama, J. Catal. JCTLA5 0021-9517 218, 78 (2003). 10.1016/S0021-9517(03)00086-1
5. G. Frapper, M. Ṕlissier, and J. Hafner, J. Phys. Chem. B JPCBFK 1089-5647 104, 11972 (2000). 10.1021/jp0026179
6. C. Egawa, H. Shindo, T. Onishi, and K. Tamaru, J. Chem. Soc., Faraday Trans. JCFTEV 0956-5000 77, 927 (1981). 10.1039/f19817700927
7. N. Masahiro, N. Akihiro, T. Jun, Y. Tetsuo, H. Yutaka, K. Hideyuki, and T. Youichi, Advances in Powder Metallurgy & Particulate Materials (Metal Powder Industries Federation, Princeton, 1999), Vol. 3, p. 109.
8. K. A. Pearlstine and C. M. Friend, J. Am. Chem. Soc. JACSAT 0002-7863 108, 5842 (1986). 10.1021/ja00279a030
9. R. Bafrali and A. T. Bell, Surf. Sci. SUSCAS 0039-6028 316, 267 (1994). 10.1016/0039-6028(94)91219-X
10. B. W. Walker and P. C. Stair, Surf. Sci. SUSCAS 0039-6028 103, 315 (1981). 10.1016/0039-6028(81)90268-5
11. S. X. Tao, G. C. Wang, and X. H. Bu, J. Phys. Chem. B JPCBFK 1089-5647 110, 26045 (2006). 10.1021/jp0649495 (Pubitemid 46133321)
12. J. G. Chen, J. Eng, Jr., and S. P. Kelty, Catal. Today CATTEA 0920-5861 43, 147 (1998). 10.1016/S0920-5861(98)00143-6
13. H. H. Hwu and J. G. Chen, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 105, 185 (2005). 10.1021/cr0204606 (Pubitemid 40200524)
14. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 49, 14251 (1994). 10.1103/PhysRevB.49.14251
15. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
16. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, and M. R. Pederson, Phys. Rev. B PRBMDO 0163-1829 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
17. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 50, 17953 (1994). 10.1103/PhysRevB.50.17953
18. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 59, 1758 (1999). 10.1103/PhysRevB.59.1758
19. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 0163-1829 13, 5188 (1976). 10.1103/PhysRevB.13.5188
20. P. E. Tomaszewski, Phase Transitions PHTRDP 0141-1594 38, 127 (1992). 10.1080/01411599208222899
21. A. Bezinge, K. Yvon, J. Muller, W. Lengauer, and P. Ettmayer, Solid State Commun. SSCOA4 0038-1098 63, 141 (1987). 10.1016/0038-1098(87)91183-5 (Pubitemid 18605610)
22. G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. Phys. JCPSA6 0021-9606 113, 9901 (2000). 10.1063/1.1329672 (Pubitemid 32076883)
23. D. Lerch, A. Klein, A. Schmidt, S. Müller, L. Hammer, K. Heinz, and M. Weinert, Phys. Rev. B PRBMDO 0163-1829 73, 075430 (2006). 10.1103/PhysRevB.73.075430
24. W. Y. Huang, W. Z. Lai, and D. Q. Xie, Surf. Sci. SUSCAS 0039-6028 602, 1288 (2008). 10.1016/j.susc.2008.01.029
25. P. Kratzer, B. Hammer, and J. K. Nørskov, J. Chem. Phys. JCPSA6 0021-9606 105, 5595 (1996). 10.1063/1.472399
26. A. Ulitsky and R. Elber, J. Chem. Phys. JCPSA6 0021-9606 92, 1510 (1990). 10.1063/1.458112
27. C. Q. Lv, K. C. Ling, Z. F. Shang, and G. C. Wang, Acta Chim. Sin. ACSIEW 0256-7660 24, 1366 (2008).
28. C. Q. Lv, K. C. Ling, and G. C. Wang, Acta Chim. Sin. ACSIEW 0256-7660 25, 2336 (2009).
29. G. C. Wang, S. X. Tao, and X. H. Bu, J. Catal. JCTLA5 0021-9517 244, 10 (2006). 10.1016/j.jcat.2006.07.034 (Pubitemid 44547933)
30. L. Q. Xue, X. Y. Pang, and G. C. Wang, J. Phys. Chem. C JPCCCK 1932-7447 111, 2223 (2007). 10.1021/jp065645l (Pubitemid 46346978)
31. Y. L. Cao and Z. X. Chen, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 9, 739 (2007). 10.1039/b610691a
32. Q. L. Tang and Z. X. Chen, Surf. Sci. SUSCAS 0039-6028 601, 954 (2007). 10.1016/j.susc.2006.11.036 (Pubitemid 46210070)
33. P. J. Feibelman and D. R. Hamann, Phys. Rev. Lett. PRLTAO 0031-9007 52, 61 (1984). 10.1103/PhysRevLett.52.61
34. G. H. Smudde, Jr., M. Yu, and P. C. Stair, J. Am. Chem. Soc. JACSAT 0002-7863 115, 1988 (1993). 10.1021/ja00058a053
35. P. Liu and J. K. Nørskov, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 3, 3814 (2001). 10.1039/b103525h
36. J. G. Chen, C. A. Menning, and M. B. Zellner, Surf. Sci. Rep. SSREDI 0167-5729 63, 201 (2008). 10.1016/j.surfrep.2008.02.001
37. J. G. Chen, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 96, 1477 (1996). 10.1021/cr950232u
38. Y. Xu, J. Greeley, and M. Mavrikakis, J. Am. Chem. Soc. JACSAT 0002-7863 127, 12823 (2005). 10.1021/ja043727m (Pubitemid 41339166)
39. Z. P. Liu and P. Hu, J. Chem. Phys. JCPSA6 0021-9606 114, 8244 (2001). 10.1063/1.1372512 (Pubitemid 32512368)
40. J. J. Mortensen, B. Hammer, and J. K. Nørskov, Surf. Sci. SUSCAS 0039-6028 414, 315 (1998). 10.1016/S0039-6028(98)00311-2
41. A. Alavi, P. J. Hu, T. Deutsch, P. L. Silverstrelli, and J. Hutter, Phys. Rev. Lett. PRLTAO 0031-9007 80, 3650 (1998). 10.1103/PhysRevLett.80.3650
42. K. Bleakley and P. Hu, J. Am. Chem. Soc. JACSAT 0002-7863 121, 7644 (1999). 10.1021/ja983363w (Pubitemid 29413726)
43. D. F. Johnson, Y. Q. Wang, J. E. Parmeter, M. M. Hills, and W. H. Weinberg, J. Am. Chem. Soc. JACSAT 0002-7863 114, 4279 (1992). 10.1021/ja00037a036