Description of Mg2+ release from forsterite using ab initio methods

Journal of Physical Chemistry C

Volumn 114, Issue 12, 2010, Pages 5417-5428

  Morrow, Christin P ^a   Kubicki, James D ^c   Mueller, Karl T ^a   Cole, David R ^b  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c NONE

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; ACIDIC CONDITIONS; BARRIER HEIGHTS; BOND-BREAKING; COMPUTATIONAL UNCERTAINTIES; DISSOLUTION MECHANISM; DISSOLUTION RATES; EXPERIMENTAL OBSERVATION; FORSTERITES; GAS-PHASE STRUCTURES; GASPHASE; HYDROLYSIS REACTION; MODELING STRUCTURES; MOLECULAR CLUSTERS; PHASE CALCULATION; PROTONATED; RAPID RATE; REACTIVE SITE; RELEASE RATE; SOLVENT EFFECTS; SURFACE SPECIATION; VIA DENSITY;

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; DISSOLUTION; HYDROLYSIS; LEACHING; OLIVINE; PROTONATION; SILICON COMPOUNDS;

RATE CONSTANTS;

EID: 77950193032     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9057719     Document Type: Article

References (61)

1. Brantley, S. L. Reaction kinetics of primary rock-forming minerals under ambient conditions: fresh water geochemistry, weathering, and soils. In Treatise on Geochemistry; Turekian, K. K., Holland, H. D., Eds.; Pergamon Press: Oxford, 2003; Vol. 5; p 73.
2. Nangia, S.; Garrison, B. J. J. Phys. Chem. A 2008, 112, 2027.
3. Bickmore, B. R.; Wheeler, J. C.; Bates, B.; Nagy, K. L.; Eggett, D. L. Geochim. Cosmochim. Acta 2008, 72, 4521.
4. Morrow, C. P.; Nangia, S.; Garrison, B. J. J. Phys. Chem. A 2009, 113, 1343.
5. Giammar, D. E.; Bruant, R. G.; Peters, C. A. Chem. Geol. 2005, 217, 257.
6. Hanchen, M.; Prigiobbe, V.; Storti, G.; Seward, T. M.; Mazzotti, M. Geochim. Cosmochim. Acta 2006, 70, 4403.
7. Matter, J. M.; Takahashi, T.; Goldberg, D. Geochem. Geophys. Geosyst. 2007, 8, Q02001.
8. Oelkers, E. H.; Gislason, S. R.; Matter, J. Elements 2008, 4, 333.
9. Van Essendelft, D. T.; Schobert, H. H. Ind. Eng. Chem. Res. 2009, 48, 2556.
10. "Special Report on Carbon Capture and Storage, " Intergovernmental Panel on Climate Change, 2005.
11. Birle, J. D.; Gibbs, G. V.; Moore, P. B.; Smith, J. V. Am. Mineral. 1968, 53, 807.
12. Awad, A.; van Groos, A. F. K.; Guggenheim, S. Geochim. Cosmochim. Acta 2000, 64, 1765.
13. Brantley, S. L. Kinetics of mineral dissolution. In Kinetics of Water-Rock Interaction; Brantley, S. L., Kubicki, J. D., White, A. F., Eds.; Springer: New York, 2008; p 151.
14. Grandstaff, D. E. The dissolution rate of forsteritic olivine from Hawaiian beach sand. In Rates of Chemical Weathering of Rocks and Minerals; Colman, S. M., Dethier, D. P., Eds.; Academic Press, Inc.: New York, 1986; p 49.
15. Wogelius, R. A.; Walther, J. V. Chem. Geol. 1992, 97, 101.
16. Pokrovsky, O. S.; Schott, J. Geochim. Cosmochim. Acta 2000, 64, 3313.
17. Rosso, J. J.; Rimstidt, J. D. Geochim. Cosmochim. Acta 2000, 64, 797.
18. Oelkers, E. H. Chem. Geol. 2001, 175, 485.
19. Olsen, A. A.; Rimstidt, J. D. Geochim. Cosmochim. Acta 2008, 72, 1758.
20. http://chemxseer.ist.psu.edu; compiled by Amanda A. Olsen.
21. Wogelius, R. A.; Walther, J. V. Geochim. Cosmochim. Acta 1991, 55, 943.
22. Blum, A.; Lasaga, A. Nature 1988, 331, 431.
23. Pokrovsky, O. S.; Schott, J. Geochim. Cosmochim. Acta 2000, 64, 3299.
24. Xiao, Y.; Lasaga, A. C. Geochim. Cosmochim. Acta 1994, 58, 5379.
25. Xiao, Y.; Lasaga, A. C. Geochim. Cosmochim. Acta 1996, 60, 2283.
26. Criscenti, L. J.; Brantley, S. L.; Mueller, K. T.; Tsomaia, N.; Kubicki, J. D. Geochim. Cosmochim. Acta 2005, 69, 2205.
27. Ottonello, G.; Zuccolini, M. V. Geochim. Cosmochim. Acta 2005, 69, 851.
28. Wander, M. C. F.; Kubicki, J. D.; Clark, A. E.; Schoonen, M. A. A. J. Phys. Chem. A 2009, 113, 1020.
29. Kubicki, J. D. J. Phys. Chem. A 2001, 105, 8756.
30. 2; Accelrys: San Diego.
31. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
32. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
33. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
34. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
35. Sousa, S. F.; Fernandes, P. A.; Ramos, M. J. J. Phys. Chem. A 2007, 111, 10439.
36. Dudev, T.; Lim, C. J. Phys. Chem. A 1999, 103, 8093.
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian03, Revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
38. Dennington, R., II; Keith, T.; Millam, J. Gaussview, Version 4.1; Semichem, Inc.: Shawnee Mission, KS, 2007.
39. Cances, E.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032.
40. Ochterski, J. W. Thermochemistry in Gaussian; Gaussian, Inc.: Wallingford, CT, 2000.
41. Keith, T. A.; Frisch, M. J. Inclusion of explicit solvent molecules in a self-consistent-reaction field model of solvation. In Modeling the H Bond; Smith, D. A., Ed.; ACS Symposium Series: Washington, DC, 1994; Vol. 569.
42. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, 1996.
43. The Rate. The CSE-Online Project: University of Utah, 2006.
44. Duncan, W. T.; Bell, R. L.; Truong, T. N. J. Comput. Chem. 1998, 19, 1039.
45. Casey, W. H. J. Colloid Interface Sci. 1991, 146, 586.
46. Liu, Y.; Olsen, A. A.; Rimstidt, J. D. Am. Mineral. 2006, 91, 455.
47. Brown, I. D. Acta Crystallogr., Sect. B 1988, 44, 545.
48. Kluge, S.; Weston, J. Biochemistry 2005, 44, 4877.
49. Markies, P. R.; Akkerman, O. S.; Bickelhaupt, F.; Smeets, W. J. J.; Spek, A. L. Adv. Organomet. Chem. 1991, 32, 147.
50. Bock, C. W.; Kaufman, A.; Glusker, J. P. Inorg. Chem. 1994, 33, 419.
51. Burgess, J. Ions in solution: Basic principles of chemical interactions; Ellis Horwood Limited: Chichester, 1988.
52. Dissociation Constants of Inorganic Acids and Bases. In CRC Handbook of Chemistry and Physics, 88th ed.; Lide, D. R., Ed.; CRC Press/Taylor and Francis: Boca Raton, FL, 2008.
53. Casey, W. H.; Swaddle, T. W. Rev. Geophys. 2003, 41, 1008.
54. Pelmenschikov, A.; Leszczynski, J.; Pettersson, L. G. M. J. Phys. Chem. A 2001, 105, 9528.
55. Wieland, E.; Wehrli, B.; Stumm, W. Geochim. Cosmochim. Acta 1988, 52, 1969.
56. Lasaga, A. C. Fundamental approaches in describing mineral dissolution and precipitation rates. In Chemical Weathering Rates of Silicate Minerals; Brantley, S. L., White, A. F., Eds.; Mineralogical Society of America: Washington, DC, 1995; Vol. 31, p 27.
57. Brady, P. V.; House, W. A. Surface-controlled dissolution and growth of minerals. In Physics and Chemistry of Minerals Surfaces; Brady, P. W., Ed.; CRC Press: New York, 1996.
58. Cama, J.; Ayora, C.; Lasaga, A. C. Geochim. Cosmochim. Acta 1999, 63, 2481.
59. Lasaga, A. C. Kinetic Theory of the Earth Sciences; Princeton University Press: Princeton, 1998.
60. Van Herk, J.; Pietersen, H. S.; Schuiling, R. D. Chem. Geol. 1989, 76, 341.
61. Davis, M. C.; Brouwer, W. J.; Wesolowski, D. J.; Anovitz, L. M.; Lipton, A. S.; Mueller, K. T. Phys. Chem. Chem. Phys. 2009, 11, 7013.