Adsorption of Organic Substances on Broken Clay Surfaces: A Quantum Chemical Study

Journal of Computational Chemistry

Volumn 24, Issue 15, 2003, Pages 1853-1863

  Aquino, Adélia J A ^a,b   Tunega, Daniel ^a,b   Haberhauer, Georg ^b   Gerzabek, Martin H ^b,c   Lischka, Hans ^a  

^a UNIVERSITY OF VIENNA   (Austria)

^b ARC SEIBERSDORF RESEARCH GMBH   (Austria)

^c UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

Author keywords

Adsorption of organic substances; Clay surfaces; Density functional theory; Modeling of defect structures; Solvation effects

Indexed keywords

ACETIC ACID; ADSORPTION; CLAY; HYDROGEN BONDS; POLYPEPTIDES; SURFACE CHEMISTRY;

DENSITY FUNCTIONAL THEORY (DFT);

QUANTUM THEORY;

EID: 84962448775     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10342     Document Type: Article

References (53)

1. Rebhun, M.; Kalabo, R.; Grossman, L.; Manka, J.; Rav-Acha, Ch. Water Res 1992, 26, 79.
2. Lijestrand, M.H.; Lo, I.M-C; Shimizu, Y. Water Sci Technol 1992, 26, 1221.
3. Knezovich, J.P.; Harrison, F.L.; Wilhelm, R.G. Water Air Soil Pollut 1987, 32, 233.
4. Lasaga, A.C. Rev Geophys 1992, 30, 269.
5. Delville, A.; Sokolowski, S. J Phys Chem 1993, 97 6261.
6. Chatterjee, A.; Iwasaki, T.; Ebina, T. Appl Surf Sci 1997, 121/122, 167.
7. Chatterjee, A.; Iwasaki, T.; Ebina, T. J Phys Chem A 2000, 104, 8216.
8. Kubicki, J.D.; Blake, G.A.; Apitz, S.E. Geochim Cosmochim Acta 1997, 61, 1031.
9. Kubicki, J.D.; Apitz, S.E. Am Mineral 1998, 83, 1054.
10. Gorb, L.G.; Aksenenko, E.V.; Adams, J.W.; Larson, S.L.; Weiss, C.A.; Leszczynska, D.; Leszczynski, J. J Mol Struct (Theochem) 1998, 425, 129.
11. Gorb, L., Gu, J.; Leszczynska, D.; Leszczynski, J. Phys Chem Chem Phys 2000, 2, 5007.
12. Teppen, B.J.; Ching-Hsing, Y.; Miller, D.M.; Schäfer, L. J Comp Chem 1998, 19, 144.
13. Pelmenschikov, A.; Leszczynski, J. J Phys Chem B 1999, 103, 6886.
14. Stackhouse, S.; Coveney, P.V.; Sandre, E. J Am Chem Soc 2001, 123, 11764.
15. Yu, C.-H.; Newton, Q.S.; Miller, M.D.; Teppen, B.J.; Schäfer, L. Struct Chem 2001, 12, 393.
16. Tunega, D.; Haberhauer, G.; Gerzabek, M.; Lischka, H. Langmuir 2002, 18, 139.
17. Tunega, D.; Benco, L.; Haberhauer, G.; Gerzabek, M.; Lischka, H. J Phys Chem B 2002, 106, 11515.
18. Sposito, G. The surface chemistry of the soils. New York: Oxford Unviersity Press, 1984.
19. Ward, D.B.; Brady, P.B. Clays Clay Miner 1998, 46, 453.
20. Huertas, F.J.; Chou, L.; Wollast, R. Geochim Cosmochim Acta 1998, 62. 417.
21. Huertas, F.J.; Chou, L.; Wollast, R. Geochim Cosmochim Acta 1999, 63. 3261.
22. Benyahya, L.; Garnier, J.-M. Sci Technol 1999, 33, 1398.
23. Sauer, J. Chem Rev 1989, 89, 199.
24. Ugliengo, P.; Saunders, V.R.; Garrone, E. J Phys Chem 1990, 94, 2260.
25. Gupta, A.; Loew, G.H.; Lawless, J. Inorg Chem 1983, 22, 111.
26. Bujdák, J.; Hoang, Le S.; Rode, B.M. J Inorg Biochem 1996, 63, 119.
27. Ertem, G.; Ferris, J.P. J Am Chem Soc 1997, 119, 7197.
28. Lahav, N.; Nur, S. Origins Life Evol Biosphere 1997, 27, 377.
29. Washington, J. Origins Life Evol Biosphere 2000, 30, 53.
30. Klamt, A.; Schüürmann, G. J Chem Soc Perkin Trans 1993, 2, 799.
31. Schäfer, A.; Klamt, A.; Sattel, D.; Lohrenz, L.H.W.; Eckert, F. Phys Chem Chem Phys 2000, 2, 2187.
32. Miertus, S.; Scrocco, E.; Tomasi, J. Chem Phys 1981, 55, 117.
33. Miertus, S.; Tomasi, J. Chem Phys 1982, 65, 239.
34. Aquino, A.I.A.; Tunega, D.; Haberhauer, G.; Gerzabek, M.; Lischka, H. Phys Chem Chem Phys 2000, 2, 2845.
35. Aquino, A.J.A.; Tunega, D.; Haberhauer, G.; Gerzabek, M.; Lischka, H. Phys Chem Chem Phys 2001, 3, 1979.
36. Tunega, D.; Haberhauer, G.; Gerzabek, M.; Lischka, H. J Phys Chem A 2000, 104, 6824.
37. Becke, A.D. Phys Rev A 1988, 38, 3098.
38. Lee, C.; Yang, W.; Parr, R.G. Phys Rev B 1988, 37, 785.
39. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem Phys Lett 1989, 157, 200.
40. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem Phys Lett 1989, 162, 165.
41. Frisc, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Momtegomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, V.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tamasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, C.; Pomelli, C.; Adamo, S.; Clifford, J.; Ochterski, G.A.; Petersson, P.Y.; Ayala, B.; Cui, Q.; Morokuma, K.; Malick, D.K..; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaroni, I; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T. ; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.W.M.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Reploge, E.S.; Pople, J.A. Gaussian98, Revision A.11; Gaussian, Inc.: Pittsburgh, PA, 1998.
42. Schäfer, A.; Horn, H.; Ahlrichs, R. J Chem Phys 1992, 97, 2571.
43. Aquino, A.J.A.; Tunega, D.; Haberhauer, G.; Gerzabek, M.; Lischka, H. J Phys Chem A 2002, 106, 1862.
44. Boys, S.F.; Bernardi, F. Mol Phys 1970, 19, 553.
45. Sauer, J.; Ugliengo, P.; Garonne, E.; Saunders, V.R. Chem Rev 1994, 94, 2095.
46. Neder, R.B.; Burghammer, M.; Grasl, T.; Schulz, H.; Bram,. A.; Fiedler, S. Clays Clay Miner 1999, 47, 487.
47. Olovsson, I; Jönsson, P.-G. In The Hydrogen Bond, Recent Developments in Theory and Experiments, II; Schuster, P.; Zundel, G.; Sandorfy, D., Eds.; North-Holland Publ. Comp.: Amsterdam, 1976, p. 393.
48. Breneman, M.C.; Wiberg, K.B. J Comp Chem 1990, 11, 361.
49. Voet, D.; Voet, J.G. Biochemistry. New York: John Wiley, 1990.
50. Pauling, L. In The Nature of the Chemical Bond and the Structure of Molecules and Crystals; Ithaca, NY: Cornell University Press, 1960.
51. Ou, M.C.; Chu, S.Y. J Phys Chem 1995, 99, 556.
52. Kubicki, J.D.; Schroeter, L.M.; Itoh, M.J.; Nguyen, B.N.; Apitz, S.E. Geochim Cosmochim Acta 1999, 63, 2709.
53. Specht, C.H.; Frimmel, F.H. Phys Chem Chem Phys 2001, 3, 5444.