Computational investigation of the adsorption and photocleavage of chlorobenzene on anatase TiO2 surfaces

Chemical Physics

Volumn 353, Issue 1-3, 2008, Pages 93-103

  Wahab, Hilal S ^a   Bredow, Thomas ^b   Aliwi, Salah M ^c  

^a UNIVERSITY OF TECHNOLOGY   (Iraq)

^b UNIVERSITY OF BONN   (Germany)

^c MINISTRY OF HIGHER EDUCATION AND SCIENTIFIC RESEARCH   (Iraq)

Author keywords

Adsorption; Chlorobenzene; Model calculations; Photocleavage; Semiempirical method; Titanium oxide

Indexed keywords

EID: 54149104766     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2008.07.017     Document Type: Article

References (74)

1. Tai C., and Jiang G. Chemosphere 59 (2005) 321
2. Lathasree S., Rao A.N., Sankar B.S., Sadasivam V., and Rengaraj K. J. Mol. Catal. A 223 (2004) 101
3. Peng Y., Xie S.Y., Chen M., Feng Y.Q., Yu L.J., Huang R.B., and Zheng L.S. J. Chromatogr., A 1016 (2003) 61
4. Haglund P., Alsberg I., Bergman A., and Jansson B. Chemosphere 16 (1987) 2441
5. Nirmaier H.P., Fischer E., Meyer A., and Henze G. J. Chromatogr., A 730 (1996) 169
6. Xu X., Zhou H., He P., and Wang D. Chemosphere 58 (2005) 1135
7. Murthy K.V., Patterson P.M., and Kean M.A. J. Mol. Catal. A 225 (2005) 149
8. Komulainen H. Toxicology 198 (2004) 239
9. Bedner M., Maccrehan W.A., and Helz G.R. Environ. Sci. Technol. 38 (2004) 1753
10. Hoffmann M.R., Martin S.T., Choi W., and Bahnemann D.W. Chem. Rev. 95 (1995) 69
11. Carpio E., Zuniga P., Ponce S., Solis J., Rodriguez J., and Estrada W. J. Mol. Catal. A 228 (2005) 293
12. Fox M.A., and Dulay M.T. Chem. Rev. 93 (1993) 341
13. Subramanian V., Pangarkar V.G., and Beenackers A.A. Clean Prod. Proc. 2 (2000) 149
14. Tanaka K., Padarmpole K., and Hisanaga T. Water Res. 34 (2000) 327
15. Seo Y.S., Lee C., Lee K.H., and Yoon K.B. Angew. Chem., Int. Ed. 44 (2005) 910
16. Nicolaescu A.R., Wiest O., and Kamat P.V. J. Phys. Chem. A 109 (2005) 2822
17. Li X., Cubbage J.W., and Jenks W.S. J. Org. Chem. 64 (1999) 8525
18. Li X., Cubbage J.W., Tetzlaff T.A., and Jenks W.S. J. Org. Chem. 64 (1999) 8509
19. Li X., Cubbage J.W., and Jenks W.S. J. Photochem. Photobiol. A 143 (2001) 69
20. Pichat P. Water Sci. Technol. 35 (1997) 73
21. Muneer M., Qamar M., and Bahnemann D. J. Mol. Catal. A 234 (2005) 151
22. Johnson D., Jenkin M.E., Wirtz K., and Reviejo M.M. Environ. Chem. 1 (2004) 150
23. Ghigo G., and Tonachini G. J. Am. Chem. Soc. 121 (1999) 8366
24. Chen C., Lei P., Ji H., Ma W., and Zhao J. Environ. Sci. Technol. 38 (2004) 329
25. Wang Y., and Hong C.S. Water Res. 34 (2000) 2791
26. Ahlswede B., and Jug K. J. Comput. Chem. 20 (1999) 563
27. Ahlswede B., and Jug K. J. Comput. Chem. 20 (1999) 572
28. Nanda D.N., and Jug K. Theor. Chim. Acta 57 (1980) 95
29. Bredow T., Geudtner G., and Jug K. J. Comput. Chem. 22 (2001) 861
30. Homann T., Bredow T., and Jug K. Surf. Sci. 515 (2002) 205
31. Bredow T., and Jug K. Surf. Sci. 327 (1995) 398
32. Serpone N., and Pelizzetti E. Photocatalysis, Fundamentals and Applications (1989), John Wiley & Sons, New York
33. Tanaka S., and Saha U.K. Water Sci. Technol. 30 (1994) 47
34. Wu W.C., Liao L.f., Lien C.F., and Lin J.L. Phys. Chem. Chem. Phys. 3 (2001) 4456
35. Hatayama F., Ohno T., Maruoka T., and Miyata H. React. Kinet. Catal. Lett. 45 (1991) 265
36. Lichtenberger J., and Amiridis M.D. J. Catal. 223 (2004) 296
37. Tahiri H., Ichou Y.A., and Herrman J.M. J. Photochem. Photobiol. A 114 (1998) 219
38. Ogawa H. J. Phys. Org. Chem. 4 (2004) 346
39. Street S.C., Guo Q., Xu C., and Goodman D.W. J. Phys. Chem. 100 (1996) 17599
40. Chen J., Peijnenburg W.J., Quan X., Zhao Y., Xue D., and Yang F. Chemosphere 37 (1998) 1169
41. Bredow T., and Jug K. J. Phys. Chem. 99 (1995) 285
42. Finocchia E., Busca G., Lorenzelli V., and Willey R.J. J. Catal. 151 (1995) 204
43. van den Brink R.W., Jorg V., Louw R., Maggi P., and Mulder P. Catal. Lett. 71 (2001) 15
44. Chhor K., Bocquet J.F., and Justin C.C. Mater. Chem. Phys. 86 (2004) 123
45. Peller J., Wiest O., and Kamat P.V. J. Phys. Chem. A 108 (2004) 10925
46. Song-hu Y., and Xiao-hua L. J. Hazard Mater. B 118 (2005) 85
47. Dahl T.A. In: Helz G.R., Zepp R.G., and Crosby D.G. (Eds). Aquatic and Surface Photochemistry (1994), Lewis Pub. CRC Press, Ann Arbor
48. Imhof P., Krügler D., Brause R., and Kleinermanns K. J. Chem. Phys. 121 (2004) 2598
49. Ratzer C., Küpper J., Spangenberg D., and Schmitt M. Chem. Phys. Lett. 283 (2002) 153
50. H.S. Wahab, Computational Study of the Induced Photocatalytic Degradation of the Chlorinated Aromatic Compounds on Nanocrystalline Titanium Dioxide Particles, Ph.D. Thesis, College of Science, Chemistry Department, Al-Mustansiriya University, Baghdad, 2006.
51. Jug K., Homann T., and Bredow T. J. Phys. Chem. A 108 (2004) 2966
52. Homann T., Bredow T., and Jug K. Surf. Sci. 515 (2002) 205
53. Emeline A.V., Ryabchuk V., and Serpone N. J. Photochem. Photobiol. A 133 (2000) 89
54. Legrini O., Oliveros E., and Braun A.M. Chem. Rev. 93 (1993) 671
55. Nicovich J.M., Gump C.A., and Ravishankara A.R. J. Phys. Chem. 86 (1982) 1684
56. Ko T., Adusei G.Y., and Fontijn A. J. Phys. Chem. 95 (1991) 8745
57. Barckholtz C., Barckholtz T.A., and Hadad C.M. J. Phys. Chem. A 105 (2001) 140
58. Bartolotti L.J., and Edney O.E. Chem. Phys. Lett. 245 (1995) 119
59. Walling C., and Johnson R.A. J. Am. Chem. Soc. 97 (1975) 363
60. March J. Advanced Organic Chemistry-Reactions, Mechanisms and Structure. fourth ed. (1992), John Wiley & Sons, New York
61. Chien C.J., Charles M.J., Sexton K.G., and Jeffries H.E. J. Phys. Chem. B 101 (1998) 2650
62. Dilmeghani M., and Zahir O. J. Environ. Qual. 30 (2001) 2062
63. Bobrowski M., Liwo A., Oldziej S., Jeziorek D., and Ossowski T. J. Am. Chem. Soc. 122 (2000) 8112
64. Lang K., Mosinger J., and Wagnerova D.M. Chem. Listy 99 (2005) 211
65. Garavelli M., Bernardi F., Olivucci M., and Robb M. J. Am. Chem. Soc. 120 (1998) 10210
66. Abdel-Shafi A.A., and Worrall D.R. J. Photochem. Photobiol. A 172 (2005) 170
67. Andino J.M., Smith J.N., Flagan R.C., Goddard W.A., and Seinfeld J.H. J. Phys. Chem. 100 (1996) 10967
68. San N., Hatipoglu A., Koçtürk G., and Çinar Z. J. Photochem. Photobiol. A 146 (2002) 189
69. Steveson M., Bredow T., and Gerson A. Phys. Chem. Chem. Phys. 4 (2002) 358
70. Park D.E., Zhang J.L., Ikeue K., Yamashita H., and Anpo M. J. Catal. 185 (1999) 114
71. Cermenati L., Pichat P., Guillard C., and Albini A. J. Phys. Chem. B 101 (1997) 2650
72. Kormann C., Bahnemann D., and Hoffman M.R. Environ. Sci. Technol. 22 (1988) 798
73. Irmak S., Kusvuran E., and Erbatur O. Appl. Catal. B 54 (2004) 85
74. Tunesi S., and Anderson M. J. Phys. Chem. 95 (1991) 3399