Quantum chemical adsorption studies on the (110) surface of the mineral goethite

Journal of Physical Chemistry C

Volumn 111, Issue 2, 2007, Pages 877-885

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

^a UNIVERSITY OF VIENNA   (Austria)

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

^c ARC SEIBERSDORF RESEARCH GMBH   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ACETIC ACID; ADSORPTION; COMPLEXATION; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY; SURFACE CHEMISTRY;

HYDROXYL GROUPS; PLESSET CALCULATIONS; POLAR ADSORBENTS; QUANTUM CHEMICAL ADSORPTION;

IRON ORES;

EID: 33847633484     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp0649192     Document Type: Article

References (43)

1. Hayes, K. F.; Roe, A. L.; Brown, G. E. B., Jr.; Hodgson, K. O.; Leckie, J. O.; Parks, G. A. Science 1987, 238, 783.
2. Kanel, S. R.; Neppolian, B.; Jung, H. Y; Choi, H. Environ. Eng. Sci. 2004, 21, 741.
3. Weigand, H.; Totsche, K. U. Soil Sci. Soc. Am. J. 1998, 62, 1268.
4. Schwertmann, U.; Cornell, R. M. Iron Oxides in the Laboratory; VCH: Weinheim, Germany, 1991.
5. Cornell, R. M.; Posner, A. M.; Quirk, J. P. J. Inorg. Nucl. Chem. 1974, 36, 1937.
6. Smith, K. L.; Eggleton, R. A. Clays Clay Miner. 1983, 31, 392.
7. Schwertmann, U. Clay Miner. 1984, 19, 9.
8. Amouric, M.; Baronnet, A.; Nahon, D.; Didier, P. Clays Clay Miner. 1986, 34, 45.
9. Smith, K. L.; Milnes, A. R.; Eggleton, R. A. Clays Clay Miner. 1987, 35, 418.
10. Torrent, J.; Barron, V.; Schwertmann, U. Soil Sci. Am. J. 1990, 54, 1007.
11. Sparks, D. L.; Grundl, T. J. ACS Symposium Series; American Chemical Society; Washington, DC, 1999; No. 715.
12. Felmy, A. R.; Rustad, J. R. Geochim. Cosmochim. Acta 1998, 62, 25.
13. Rustad, J. R.; Felmy, A. R.; Hay, B. P. Geochim. Cosmochim. Acta 1996, 60, 1553.
14. Rustad, J. R.; Felmy, A. R.; Hay, B. P. Geochim. Cosmochim. Acta 1996, 60, 1563.
15. Rustad, J. R.; Felmy, A. R. Geochim. Cosmochim. Acta 2005, 69, 1405.
16. Shroll, R. M.; Straatsma, T. P. Mol. Simul. 2003, 29, 1.
17. Rakovan, J.; Becker, U.; Hochella, M. F., Jr. Am. Mineral. 1999, 84, 884.
18. Harvey, J. N. Struct. Bonding 2004, 112, 151.
19. Noodleman, L. J. Chem. Phys. 1981, 74, 57373.
20. Hart, J. R A.; Rappé, K.; Gorun, S. M.; Upton, T. H. Inorg. Chem. 1992, 31, 5254.
21. Caneschi, A.; de Biani, F. F.; Kloo, L.; Zanello, P. Int. J. Quantum Chem. 1999, 72, 61.
22. Illas, F.; Moreira, I. D. R.; de Graaf, C.; Barone, V. Theor. Chem. Acc. 2000, 104, 265.
23. Chen, Z.; Xu, Z.; Zhang, L.; Yan, F.; Lin, Z. J. Phys. Chem. A 2001, 105, 9710.
24. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
25. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
27. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
28. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
29. Weigend, F.; Häser, M. Theor. Chem. Acc. 1997, 97, 331.
30. Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143.
31. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
32. Parr, R. G.; Yang, W. Density-functional theory of atoms and molecules; Oxford University Press: Oxford, 1989.
33. The Challenge of d and f Electrons; Salahub, D. R., Zerner, M. C., Eds.; American Chemical Society: Washington, DC, 1989.
34. Cremer, D. Mol. Phys. 2001, 99, 1899.
35. Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Acc. 2001, 107, 48.
36. Aquino, A. J. A.; Tunega, D.; Harberhauer, G.; Gerzabek, M.; Lischka, H. Phys. Chem. Chem. Phys. 2001, 3, 1979.
37. Tunega, D.; Haberhauer, G.; Gerzabek, M.; Lischka, H. J. Phys. Chem. A 2000, 104, 6824.
38. Aquino, A. J. A.; Tunega, D.; Haberhauer, G.; Gerzabek, M.; Lischka, H. J. Phys. Chem. A 2002, 106, 1862.
39. Tunega, D.; Haberhauer, G.; Gerzabek, M. H.; Lischka, H. Langmuir 2002, 18, 139.
40. Tunega, D.; Haberhauer, G.; Gerzabek, M. H.; Lischka, H. J. Phys. Chem. B2002, 106, 11515.
41. Grimme, S. J. Comput. Chem. 2004, 25, 1463.
42. Zhao, Y.; Tishchenko, O.; Truhlar, D. G. J. Phys. Chem. B 2005, 109, 19046.
43. Hobza, P.; Selzle, H. L.; Schlag, E. W. J. Phys. Chem. 1996, 100, 18790.