The adsorption of CO on potassium doped molybdenum carbide surface: An ab-initio study

Catalysis Today

Volumn 181, Issue 1, 2012, Pages 102-107

  Pistonesi, Carolina ^a   Pronsato, María Estela ^a   Bugyi, László ^a,b   Juan, A ^a  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

Author keywords

Adsorption; CO; DFT; K; Molybdenum carbide

Indexed keywords

AB INITIO; CO ADSORPTION; CO MOLECULE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; ELECTRONIC CONFIGURATION; GENERALIZED GRADIENT APPROXIMATIONS; MOLYBDENUM CARBIDE; SUPERCELL METHOD;

CARBIDES; CHARGE TRANSFER; COBALT; DENSITY FUNCTIONAL THEORY; MOLYBDENUM; POTASSIUM;

ADSORPTION;

EID: 84856120467     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2011.05.035     Document Type: Article

References (42)

1. R.B. Levy, and M. Boudart Science 181 1973 547 549
2. S.T. Oyama The Chemistry of Transition Metal Carbides and Nitrides 1996 Blackie Academic and Professional Glasgow 107
3. J.G. Chen Surf. Sci. Rep. 30 1997 1 152
4. H.H. Hwu, and J.G. Chen Chem. Rev. 105 2005 185 212
5. H.H. Hwu, and J.G. Chen J. Phys. Chem. B 107 2003 2029 2039
6. E.C. Weigert, J. South, S.A. Rykov, and J.G. Chen Catal. Today 99 2005 285 290
7. R. Guil-Lopez, M.V. Martinez-Huerta, O. Guillen-Villafuerte, M.A. Pena, J.L.G. Fierra, and E. Pastor Int. J. Hydrogen Energy 35 2010 7881 7888
8. H.H. Hwu, and J.G. Chen Surf. Sci. 536 2003 75 87
9. F. Solymosi, J. Cserényi, A. Szke, T. Bánsági, and A. Oszkó J. Catal. 165 1997 150 161
10. D.W. Wang, J.H. Lunsford, and M.P. Rosynek J. Catal. 169 1997 347 358
11. R. Barthos, A. Széchenyi, and F. Solymosi J. Phys. Chem. B 110 2006 21816 21825
12. R. Barthos, T. Bánsági, T. Süli Zakar, and F. Solymosi J. Catal. 247 2007 368 378
13. A. Kecskeméti, R. Barthos, and F. Solymosi J. Catal. 258 2008 111 120
14. R. Barthos, and F. Solymosi J. Catal. 249 2007 289 299
15. Á. Koós, R. Barthos, and F. Solymosi J. Phys. Chem. C 112 2008 2607 2612
16. H.P. Bonzel Surf. Sci. Rep. 8 1988 43 125
17. H.C. Woo, K.Y. Park, Y.G. Kim, I.S. Namau, J.S. Chung, and J.S. Lee Appl. Catal. 75 1991 267 280
18. M. Xiang, D. Li, W. Li, B. Zhong, and Y. Sun Fuel 85 2006 2662 2665
19. B. Fruhberger, and J.G. Chen Surf. Sci. 342 1995 38 46
20. J. Wang, M. Castonguay, J. Deng, and P.H. McBreen Surf. Sci. 374 1997 197 207
21. L. Bugyi, and F. Solymosi J. Phys. Chem. B 105 2001 4337 4342
22. M. Nagai, H. Tominaga, and S. Omi Langmuir 16 2000 10215 10220
23. H. Tominaga, and M. Nagai J. Phys. Chem. B 109 2005 20415 20423
24. X.-R. Shi, J. Wang, and K. Hermann J. Phys. Chem. C 114 2010 13630 13641
25. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558 561
26. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251 14269
27. G. Kresse, and J. Furthmüller Comput. Mater. Sci 6 1996 15 50
28. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169 11186
29. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758 1775
30. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
31. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 1997 1396 11396
32. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling Numerical Recipies 1986 Cambridge University Press New York 301
33. W. Tang, E. Sanville, and G. Henkelman J. Phys.: Condens. Matter 21 2009 84204 84210
34. C. Pistonesi, A. Juan, A.P. Farkas, and F. Solymosi Surf. Sci. 602 2008 2206 2211
35. Y. Xu, H. Marbach, R. Imbihl, I.B. Kevrekidis, and M. Mavrikakis J. Phys. Chem. C 111 2007 7446 7455
36. -221 L. Pauling The Nature of the Chemical Bond third ed. 1960 Cornell University Press Ithaca, NY chapter 7
37. Y.N. Zhuravlev, N.G. Kravchenco, and O.S. Obolonskaya Russ. J. Phys. Chem. B 4 2010 20 28
38. P. Mutombo, A.M. Kiss, A. Berko, and V. Chab Nanotechnology 17 2006 4112 4116
39. J.R. Kitchin, J.K. Norskov, M.A. Barteau, and J.G. Chen Catal. Today 105 2005 66 73
40. J.J. Mortensen, B. Hammer, and J.K. Norskov Surf. Sci. 414 1998 315 329
41. S. Gunther, F. Esch, M. Turco, C. Africh, G. Comelli, and M. Kiskinova J. Phys. Chem. B 109 2005 11980 11985
42. D.R. Lide D.R. Lide, CRC Handbook of Chemistry and Physics 81st ed. 2000 CRC Press Boca Raton, FL