Mechanism of CO2 hydrogenation over Cu/ZrO2(2̄ 12) interface from first-principles kinetics Monte Carlo simulations

Surface Science

Volumn 604, Issue 21-22, 2010, Pages 1869-1876

  Hong, Qi Jun ^a   Liu, Zhi Pan ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

CO2 fixation; Cu ZrO2; Density functional calculations; Heterogeneous catalysis; Kinetic Monte Carlo; Metal oxide

Indexed keywords

CO2 FIXATION; CU/ZRO2; DENSITY-FUNCTIONAL CALCULATIONS; HETEROGENEOUS CATALYSIS; KINETIC MONTE CARLO; METAL/OXIDE;

ACTIVATION ENERGY; CATALYSIS; COMPUTER SIMULATION; COORDINATION REACTIONS; HYDROGENATION; METHANOL; MONTE CARLO METHODS; OXYGEN; REACTION INTERMEDIATES; ZIRCONIUM;

DENSITY FUNCTIONAL THEORY;

EID: 77957140239     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2010.07.018     Document Type: Article

References (44)

1. D. R. Lide, CRC Handbook of Chemistry and Physics, 89th ed., CRC Press, Boca Raton, 2009, Sect5, pp. 13, pp. 20, pp. 46, pp. 49, pp. 57.
2. J. Yoshihara, S. Parker, A. Schafer, and C.T. Campbell Catal. Lett. 31 1995 313
3. J. Yoshihara, and C.T. Campbell J. Catal. 161 1996 776
4. A. Baiker, and D. Gasser Appl. Catal. 48 1989 279
5. R.A. Koeppel, A. Baiker, C. Schild, and A. Wokaun Stud. Surf. Sci. Catal. 63 1991 59
6. E. Shustorovich, and A.T. Bell Surf. Sci. 253 1991 386
7. N. Kanoun, M.P. Astier, and G.M. Pajonk Catal. Lett. 15 1992 231
8. R.A. Koeppel, A. Baiker, and A. Wokaun Appl. Catal. A 84 1992 77
9. Y. Sun, and P.A. Sermon J. Chem. Soc. Chem. Commun. 16 1993 1242
10. Y. Nitta, O. Suwata, Y. Ikeda, Y. Okamoto, and T. Imanaka Catal. Lett. 26 1994 345
11. Y. Sun, and P.A. Sermon Catal. Lett. 29 1994 361
12. I.A. Fisher, H.C. Woo, and A.T. Bell Catal. Lett. 44 1997 11
13. I.A. Fisher, and A.T. Bell J. Catal. 172 1997 222
14. K.-D. Jung, and A.T. Bell J. Catal. 193 2000 207
15. J. Weigel, R.A. Koeppel, A. Baiker, and A. Wokaun Langmuir 12 1996 5319
16. J. Wambach, A. Baiker, and A. Wokaun Phys. Chem. Chem. Phys. 1 1999 5071
17. A.A. Gokhale, J.A. Dumesic, and M. Mavrikakis J. Am. Chem. Soc. 130 2008 1402
18. Q.-L. Tang, Q.-J. Hong, and Z.-P. Liu J. Catal. 263 2009 114
19. J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal J. Phys. Condens. Matter 14 2002 2745
20. J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho Phys. Rev. B 64 2001 235111
21. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
22. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
23. E. Artacho, D. Sanchez-Portal, P. Ordejon, A. Garcia, and J.M. Soler Phys. Status Solidi B 215 1999 809
24. H.-F. Wang, and Z.-P. Liu J. Am. Chem. Soc. 130 2008 10996
25. G. Henkelman, and H. Jonsson J. Chem. Phys. 111 1999 7010
26. C. Shang, and Z.-P. Liu J. Chem. Theory Comput. 6 2010 1136
27. K.T. Jung, and A.T. Bell Catal. Lett. 80 2002 63
28. A. Christensen, and E.A. Carter Phys. Rev. B 58 1998 8050
29. B. Bachiller-Baeza, I. Rodriguez-Ramos, and A. Guerrero-Ruiz Langmuir 14 1998 3556
30. A. Chatterjee, and D.G. Vlachos J. Comput.-Aided Mater. Des. 14 2007 253
31. G. Gilmer Science 208 1980 355
32. K. Reuter, D. Frenkel, and M. Scheffler Phys. Rev. Lett. 93 2004 116105
33. M. Neurock, S.A. Wasileski, and D. Mei Chem. Eng. Sci. 59 2004 4703
34. C. Sendner, S. Sakong, and A. Cross Surf. Sci. 600 2006 3258
35. A. La Magna, S. Coffa, and L. Colomo Phys. Rev. Lett. 82 1999 1720
36. A.C. Levi, and M. Kotrla J. Phys. Condens. Matter 9 1997 299
37. X. Ren, P. Rinke, and M. Scheffler Phys. Rev. B 80 2009 045402
38. K.A. Koeppel, A. Baiker, and A. Wokaun Appl. Catal. A 84 1992 77
39. R. Ziff, E. Gulari, and Y. Barshad Phys. Rev. Lett. 56 1986 2553
40. J.W. Evans, D.J. Liu, and M. Tammaro Chaos 12 2002 131
41. V.P. Zhdanov Surf. Sci. 500 2002 966
42. E. Clement, P. Leroux-Hugon, L. Sander, and P. Argyrakis J. Phys. Chem. 98 1994 7274
43. B. Temel, H. Meskine, K. Reuter, M. Scheffler, and H. Metiu J. Chem. Phys. 126 2007 204711
44. A.K. Jain, R.R. Hudgins, and P.L. Silveston Can. J. Chem. Eng. 61 1983 46