Adsorption and reaction of organic molecules on solid surfaces - Ab-initio density functional investigations

Monatshefte fur Chemie

Volumn 139, Issue 4, 2008, Pages 373-387

  Hafner, Jürgen ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

Catalytic reactions; Chemisorption; Density functional theory; Transition state theory; Zeolites

Indexed keywords

EID: 43349100167     PISSN: 00269247     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00706-007-0828-6     Document Type: Article

References (71)

1. HP Steinrück W Huber T Pache D Menzel 1989 Surf Sci 218 293
2. HP Steinrück 1996 J Phys Condens Matter 8 6465
3. SF Bent 2002 Surf Sci 500 879
4. K Seino WG Schmidt J Furthmüller F Bechstedt 2002 Phys Rev B 66 235323
5. WF Hölderich J Röseler G Heitman AT Liebens 1997 Catal Today 37 353
6. LX Dai K Koyama M Miyamoto T Tatsumi 1999 Appl Catal A 189 237
7. G Kresse J Hafner 1994 Phys Rev B 49 14251
8. G Kresse J Furthmüller 1996 Comput Mat Sci 6 1
9. PE Blöchl 1994 Phys Rev B 50 17953
10. G Kresse D Joubert 1999 Phys Rev B 59 1758
11. JP Perdew JA Chevary SH Vosko KA Jackson MR Pedersen DJ Singh C Fiolhais 1992 Phys Rev B 46 6671
12. JP Perdew K Burke M Ernzerhof 1996 Phys Rev Lett 77 3865
13. JP Perdew S Kurth A Zupan P Blaha 1999 Phys Rev Lett 82 2544
14. AD Becke 1993 J Chem Phys 98 5648
15. JP Perdew K Burke M Ernzerhof 1996 J Chem Phys 105 9982
16. K Burke M Ernzerhof JP Perdew 1997 Chem Phys Lett 265 115
17. J Heyd GE Scuseria M Ernzerhof 2003 J Chem Phys 118 8207
18. J Heyd GE Scuseria 2004 J Chem Phys 120 7274
19. J Paier R Hirschl M Marsman G Kresse 2005 J Chem Phys 122 34102
20. J Paier M Marsman K Hummer G Kresse IC Gerber JG Angyan 2006 J Chem Phys 124 154709 Erratum ibid. 125:249901
21. J Paier M Marsman G Kresse 2007 J Chem Phys 127 024103
22. HJ Monkhorst JD Pack 1976 Phys Rev B 13 5188
23. M Methfessel A Paxton 1989 Phys Rev B 40 3616
24. G Kresse J Furthmüller J Hafner 1995 Europhys Lett 32 729
25. G Mills G Jonsson 1994 Phys Rev Lett 72 1124
26. G Henkelman G Johannesson H Jonsson 2000 Methods for finding saddle points and minimum energy paths SD Schwartz Progress in Theoretical Chemistry and Physics Kluwer Academic Publishers Dordrecht 272
27. T Bucko JG Angyan J Hafner 2005 J Chem Phys 122 124508
28. RA Van Santen HW Niemantsverdriet 1995 Chemical Kinetics and Catalysis Plenum Press New York 139
29. C Dellago PG Bolhuis P Geisler 2002 Adv Chem Phys 123 1
30. P Fleurat-Lassard T Ziegler 2005 J Chem Phys 123 084101
31. T Bucko L Benco J Hafner JG Angyan 2007 J Catal 250 171
32. ALL East T Bucko J Hafner 2007 J Phys Chem 111 5945
33. G Held MP Bessent S Titmuss DA King 1996 J Chem Phys 105 11305
34. GC Bond MA Keane H Kral JA Lercher 2000 Catal Rev Sci Eng 42 323 2000
35. A Stanislaus BH Cooper 1996 Catal Rev Sci Eng 42 323
36. F Mittendorfer J Hafner 2001 Surf Sci 472 133
37. F Mittendorfer J Hafner 2002 J Phys Chem B 106 13299
38. O Schaff V Fernandez P Hoffmann KM Schindler A Theobald V Fritzsche AM Bradshaw R Davis DP Woodruff 1996 Surf Sci 348 89
39. JC Bertolini G Dalmai-Imelik J Rousseau 1977 Surf Sci 67 478
40. M Doering HP Rust BG Briner AM Bradshaw 1998 Surf Sci 410 L736
41. JH Kang RL Toomes J Robinson DP Woodruff O Schaff R Terborg R Lindsay P Baumgärtel AM Bradshaw 2000 Surf Sci 448 23
42. G Kresse 2000 Phys Rev B 62 8295
43. JD Cox G Pilcher 1970 Thermochemistry of Organic and Organometallic Compounds Academic Press New York
44. P Krüger J Pollmann 1995 Phys Rev Lett 74 1155
45. SB Healy C Filippi P Kratzer E Penev M Scheffler 2001 Phys Rev Lett 87 016105
46. Y Jung Y Shao MS Gordon DJ Doren M Head-Gordon 2003 J Chem Phys 119 10917
47. F Bournel J Gallet S Kubsky G Dufour F Rochet M Simeoni F Sirotti 2002 Surf Sci 513 37
48. S Rangan S Kubsky J Gallet 2005 Phys Rev B 71 125320
49. MP Schwartz DE Barlow JN Russel JE Butler MP D'Evelyn RJ Hamers 2005 J Am Chem Soc 127 8348
50. CH Choi MS Gordon 2002 J Am Chem Soc 124 6162
51. JH Cho L Kleinman 2004 J Chem Phys 121 1557
52. RMF de Leon-Perez AC Ferraz 2004 Braz J Phys 34 708
53. M Cobian V Ilakovac S Carniato N Capron G Boureau R Hirschl J Hafner 2004 J Chem Phys 120 9793
54. M Cobian G Boureau J Hafner J Kresse 2005 J Chem Phys 123 174705
55. GP Heitmann G Dahlhoff WF Hölderich 1999 J Catal 186 12
56. MA Camblor A Corma H Garcia V Semmer-Herledan V Valencia 1998 J Catal 177 267
57. MT Nguyen G Raspoet LG Vanquickenborne 1997 J Am Chem Soc 119 2552
58. Fois GA, Ricchiardi G, Bordiga S, Busco C, Dalloro L, Spano G, Zecchina A (2001) Proceedings of the 13th Zeolite Conference, p 149
59. M Ishida T Suzuki H Ichihashi A Shiga 2003 Catal Today 87 187
60. Y Yamaguchi N Yasutake M Nagaoka 2003 J Molec Struct (THEOCHEM) 639 137
61. T Bucko J Hafner L Benco 2004 J Phys Chem A 108 11388
62. T Demuth J Hafner L Benco H Toulhoat 2000 J Phys Chem B 104 4593
63. T Bucko L Benco T Demuth J Hafner 2002 J Chem Phys 117 7295
64. MT Nguyen G Raspoet LG Vanquickenborne 1997 Chem Soc Perkin Trans 4 821
65. Y Shinohara SMD Shouro T Nakajima 2000 J Molec Struct 497 1
66. A Gil A Clotet JM Ricart G Kresse M Garcia-Hernandez N Rösch P Sautet 2003 Surf Sci 530 71
67. G Kresse A Gil P Sautet 2003 Phys Rev B 68 073401
68. M Gajdos J Hafner 2005 Surf Sci 590 117
69. A Stroppa K Termentzidis J Paier G Kresse J Hafner 2007 Phys Rev B 76 195440
70. Uzunova EL, Kresse G, Hafner J (2007) J Chem Phys (submitted)
71. M Ianuzzi A Laio M Parrinello 2003 Phys Rev Lett 90 238302