First-principles study of the methyl formate pathway of methanol steam reforming on PdZn(1 1 1) with comparison to Cu(1 1 1)

Journal of Molecular Catalysis A: Chemical

Volumn 356, Issue , 2012, Pages 165-170

  Lin, Sen ^a   Xie, Daiqian ^b   Guo, Hua ^c  

^a FUZHOU UNIVERSITY   (China)

^b NANJING UNIVERSITY   (China)

^c UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

DFT; Methanol steam reforming; Methyl formate; PdZn(1 1 1)

Indexed keywords

CU(1 1 1); DFT; FIRST-PRINCIPLES STUDY; HIGH SELECTIVITY; HYDROGEN GAS; METHANOL STEAM REFORMING; METHYL FORMATE; PDZN ALLOYS; PDZN(1 1 1); PLANE WAVE DENSITY FUNCTIONAL THEORY; REACTION MECHANISM; REACTION PATHWAYS;

CALCULATIONS; CARBON DIOXIDE; CATALYSTS; DESORPTION; FORMIC ACID; HYDROGEN; METHANOL;

STEAM REFORMING;

EID: 84862787150     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2012.01.011     Document Type: Article

References (54)

1. D.L. Trimm, and Z.I. Onsan Catal. Today 43 2001 31
2. D.R. Palo, R.A. Dagle, and J.D. Holladay Chem. Rev. 107 2007 3992
3. S. Sa, H. Silva, L. Brandao, J.M. Sousa, and A. Mendes Appl. Catal. B 99 2010 43
4. G.A. Olah Catal. Lett. 93 2004 1
5. N. Iwasa, O. Yamamoto, T. Akazawa, S. Ohyama, and N. Takazawa Chem. Commun. 1991 1322 1323
6. N. Iwasa, S. Masuda, N. Ogawa, and N. Takezawa Appl. Catal. 125 1995 145
7. N. Takezawa, and N. Iwasa Catal. Today 36 1997 45
8. N. Iwasa, T. Mayanagi, N. Wataru, and T. Takewasa Appl. Catal. A 248 2003 153
9. N. Iwasa, and N. Takezawa Top. Catal. 22 2003 215
10. N. Iwasa, M. Yoshikawa, W. Nomura, and M. Arai Appl. Catal. 292 2005 215 222
11. Y.-H. Chin, R.A. Dagle, J. Hu, A.C. Dohnalkova, and Y. Wang Catal. Today 77 2002 79
12. E.S. Ranganathan, S.K. Bej, and L.T. Thompson Appl. Catal. A 289 2005 153 162
13. E. Jeroro, and J.M. Vohs J. Am. Chem. Soc. 130 2008 10199 10207
14. C. Rameshan, W. Stadlmayr, C. Weilach, S. Penner, H. Lorenz, M. Havecker, R. Blume, T. Rocha, D. Teschner, A. Knop-Gericke, R. Schlogl, N. Memmel, D. Zembyanov, G. Rupprechter, and B. Klotzer Angew. Chem. Int. Ed. 49 2010 3224 3227
15. B. Halevi, E.J. Peterson, A. DeLaRiva, E. Jeroro, V.M. Lebarbier, Y. Wang, J.M. Vohs, B. Kiefer, E. Kunkes, M. Havecker, M. Behrens, R. Schlogl, and A.K. Datye J. Phys. Chem. C 114 2010 17181 17190
16. K. Fottinger, J.A. van Bokhoven, M. Nachtegaal, and G. Rupprechter J. Phys. Chem. Lett. 2 2011 428 433
17. C. Rameshan, C. Weilach, W. Stadlmayr, S. Penner, H. Lorenz, M. Havecker, R. Blume, T. Rocha, D. Teschner, A. Knop-Gericke, R. Schlogl, D. Zembyanov, N. Memmel, G. Rupprechter, and B. Klotzer J. Catal. 276 2011 101 113
18. Z.-X. Chen, K.M. Neyman, A.B. Gordienko, and N. Rosch Phys. Rev. B 68 2003 1 8
19. A.P. Tsai, S. Kameoka, and Y. Ishii J. Phys. Soc. Jpn. 73 2004 3270 3273
20. A. Bayer, K. Flechtner, R. Denecke, H.-P. Steinruck, K.M. Neyman, and N. Rosch Surf. Sci. 600 2006 78
21. B. Frank, F.C. Jentoft, H. Soerijanto, J. Krohnert, R. Schlogl, and R. Schomacker J. Catal. 246 2007 177
22. C.J. Jiang, D.L. Trimm, M.S. Wainwright, and N.W. Cant Appl. Catal. A 93 1993 245
23. B.A. Peppley, J.C. Amphlett, L.M. Kearns, and R.F. Mann Appl. Catal. A 179 1999 31
24. J.K. Lee, J.B. Ko, and D.H. Kim Appl. Catal. A 278 2004 25
25. D.K. Kim, and E. Iglesia J. Phys. Chem. C 112 2008 17235
26. J. Greeley, and M. Mavrikakis J. Catal. 208 2002 291
27. Z.-X. Chen, K.M. Neyman, K.H. Lim, and N. Rosch Langmuir 20 2004 8068
28. Z.-X. Chen, K.H. Lim, K.M. Neyman, and N. Rosch J. Phys. Chem. B 109 2005 4568
29. S. Sakong, and A. Gross J. Catal. 231 2005 420
30. S. Sakong, and A. Gross J. Phys. Chem. A 111 2007 8814
31. D.H. Mei, L.J. Xu, and G. Henkelman J. Phys. Chem. C 113 2009 4522
32. G.K. Smith, S. Lin, W. Lai, A. Datye, D. Xie, and H. Guo Surf. Sci. 605 2011 750
33. X.-K. Gu, and W.-X. Li J. Phys. Chem. C 114 2010 21539
34. K. Takahashi, H. Kobayashi, and N. Takezawa Chem. Lett. 1985 759
35. S. Lin, R.S. Johnson, G.K. Smith, D. Xie, and H. Guo Phys. Chem. Chem. Phys. 13 2011 9622
36. S. Lin, D. Xie, and H. Guo J. Phys. Chem. C 115 2011 20583 20589
37. K. Takahashi, N. Takezawa, and H. Kobayashi Appl. Catal. 2 1982 363
38. I.A. Fisher, and A.T. Bell J. Catal. 184 1999 357
39. S. Lin, D. Xie, and H. Guo ACS Catal. 1 2011 1263 1271
40. J. Greeley, J.K. Norskov, and M. Mavrikakis Annu. Rev. Phys. Chem. 53 2002 319
41. G. Kresse, and Hafner J. Phys. Rev. B 47 1993 558
42. G. Kresse, and Furthmuller J. Phys. Rev. B 54 1996 11169
43. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15
44. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
45. P. Blochl Phys. Rev. B 50 1994 17953
46. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
47. H.J. Monkhorst, and J.D. Pack Phys. Rev. B13 1976 5188
48. M. Methfessel, and A.T. Paxton Phys. Rev. B 40 1989 3616
49. H. Jonsson, G. Mills, and K.W. Jacobsen B.J. Berne, G. Ciccotti, D.F. Coker, Classical and Quantum Dynamics in Condensed Phase Simulations 1998 World Scientific Singapore
50. G. Henkelman, and H. Jonsson J. Chem. Phys. 113 2000 9978
51. L.S. Grabow, and M. Mavrikakis ACS Catal. 1 2011 365
52. K.H. Lim, Z.-X. Chen, K.M. Neyman, and N. Rosch J. Phys. Chem. B 110 2006 14890
53. B.A. Sexton, A.E. Hughes, and N.R. Avery Surf. Sci. 155 1985 366
54. N. Iwasa, T. Akazawa, S. Ohyama, K. Fujikawa, and N. Takezawa React. Kinet. Catal. Lett. 55 1995 245 250