Acid dissociation mechanisms of Si(OH)4 and Al(H2O)63+ in aqueous solution

Geochimica et Cosmochimica Acta

Volumn 74, Issue 2, 2010, Pages 510-516

  Liu, Xiandong ^a   Lu, Xiancai ^a   Meijer, Evert Jan ^b   Wang, Rucheng ^a   Zhou, Huiqun ^a  

^a NANJING UNIVERSITY   (China)

^b UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDITY; ALUMINUM; AQUEOUS SOLUTION; REACTION KINETICS; SILICIC ACID; SILICON; SOLUTE; SOLVENT; THERMODYNAMICS;

EID: 70649091218     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2009.10.032     Document Type: Article

References (48)

1. 3+(aq) solution from a Car-Parrinello molecular-dynamics simulation. J. Chem. Phys. 124 (2006) 104501
2. Becke A.D. Density-functional exchange-energy approximation with correct asymptotic-behavior. Phys. Rev. A 38 (1988) 3098-3100
3. Bickmore B.R., Rosso K.M., Nagy K.L., Cygan R.T., and Tadanier C.J. Ab initio determination of edge surface structures for dioctahedral 2:1 phyllosilicates: implications for acid-base reactivity. Clays Clay Miner. 51 (2003) 359-371
4. Bickmore B.R., Rosso K.M., Tadanier C.J., Bylaska E.J., and Doud D. Bond-valence methods for pK(a) prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects. Geochim. Cosmochim. Acta 70 (2006) 4057-4071
5. Bickmore B.R., Tadanier C.J., Rosso K.M., Monn W.D., and Eggett D.L. Bond-valence methods for pK(a) prediction: critical reanalysis and a new approach. Geochim. Cosmochim. Acta 68 (2004) 2025-2042
6. 3+ ion. J. Chem. Phys. 126 (2007) 104505
7. Car R., and Parrinello M. Unified approach for molecular-dynamics and density-functional theory. Phys. Rev. Lett. 55 (1985) 2471-2474
8. Carter E.A., Ciccotti G., Hynes J.T., and Kapral R. Constrained reaction coordinate dynamics for the simulation of rare events. Chem. Phys. Lett. 156 (1989) 472-477
9. Casey W.H., and Rustad J.R. Reaction dynamics, molecular clusters, and aqueous geochemistry. Annu. Rev. Earth Planet. Sci. 35 (2007) 21-46
10. Casey W.H., Rustad J.R., and Spiccia L. Minerals as molecules-use of aqueous oxide and hydroxide clusters to understand geochemical reactions. Chem. A Eur. J. 15 (2009) 4496-4515
11. Chandler D. Introduction to Modern Statistical Mechanics (1987), Oxford, University Press, Oxford
12. Churakov S.V. Ab initio study of sorption on pyrophyllite: structure and acidity of the edge sites. J. Phys. Chem. B 110 (2006) 4135-4146
13. Churakov S.V. Structure and dynamics of the water films confined between edges of pyrophyllite: a first principle study. Geochim. Cosmochim. Acta 71 (2007) 1130-1144
14. Davies J.E., Doltsinis N.L., Kirby A.J., Roussev C.D., and Sprik M. Estimating pK(a) values for pentaoxyphosphoranes. J. Am. Chem. Soc. 124 (2002) 6594-6599
15. Doltsinis N.L., and Sprik M. Theoretical pK(a) estimates for solvated P(OH)(5) from coordination constrained Car-Parrinello molecular dynamics. Phys. Chem. Chem. Phys. 5 (2003) 2612-2618
16. Frenkel D., and Smit B. Understanding Molecular Simulation. second ed. (2002), Academic Press, San Diego, CA
17. Gomes J.R.B., Cordeiro M.N.D.S., and Jorge M. Gas-phase molecular structure and energetics of anionic silicates. Geochim. Cosmochim. Acta 72 (2008) 4421-4439
18. Hamprecht F.A., Cohen A.J., Tozer D.J., and Handy N.C. Development and assessment of new exchange-correlation functionals. J. Chem. Phys. 109 (1998) 6264-6271
19. Hay M.B., and Myneni S.C.B. Geometric and electronic structure of the aqueous Al(H2O)(6)(3+) complex. J. Phys. Chem. A 112 (2008) 10595-10603
20. 3 solution. J. Chem. Phys. 119 (2003) 12386
21. 3+ from constrained molecular dynamics. J. Chem. Phys. 7 (2006) 074503
22. Iler R.K. The Chemistry of Silica (1979), John Wiley & Sons, New York
23. Kleinman L., and Bylander D.M. Efficacious form for model pseudopotentials. Phys. Rev. Lett. 48 (1982) 1425-1428
24. 4+: calculated aqueous-phase deprotonation energies correlated with experimental ln(Ka) and pKa. J. Phys. Chem. A 105 (2001) 8756-8762
25. Kubicki J.D., Apitz S.E., and Blake G.A. G2 theory calculations on [H3SiO4](-), [H4SiO4], [H3AlO4](2-), [H4AlO4](-) and [H5AlO4]: basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies. Phys. Chem. Miner. 22 (1995) 481-488
26. Laasonen K., Sprik M., Parrinello M., and Car R. Ab-initio liquid water. J. Chem. Phys. 99 (1993) 9080-9089
27. Lee C., Yang W., and Parr R.G. Development of the colle-salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 37 (1988) 785-789
28. Liu X.D., Lu X.C., Wang R.C., Zhou H.Q., and Xu S.J. Surface complexes of acetate on edge surfaces of 2:1 type phyllosilicate: insights from density functional theory calculation. Geochim. Cosmochim. Acta 72 (2008) 5896-5907
29. Martin R.B. Bioinorganic chemistry of aluminum. Met. Ions Biol. Syst. 24 (1988) 1-57
30. 3+ hydrolysis reactions. J. Inorg. Biochem. 44 (1991) 141-147
31. Marx D. Proton transfer 200 years after von Grotthuss: insights from ab initio simulations. ChemPhysChem 7 (2006) 1848-1870
32. Marx D., Tuckerman M.E., Hutter J., and Parrinello M. The nature of the hydrated excess proton in water. Nature 397 (1999) 601-604
33. Meijer E.J., and Sprik M. Ab initio molecular dynamics study of the reaction of water with formaldehyde in sulfuric acid solution. J. Am. Chem. Soc. 120 (1998) 6345-6355
34. Rustad J.R., Dixon D.A., Kubicki J.D., and Felmy A.R. Gas-phase acidities of tetrahedral oxyacids from ab initio electronic structure theory. J. Phys. Chem. A 104 (2000) 4051-4057
35. Rustad J.R., Dixon D.A., and Felmy A.R. Intrinsic acidity of aluminum, chromium (III) and iron (III) mu(3)-hydroxo functional groups from ab initio electronic structure calculations. Geochim. Cosmochim. Acta 64 (2000) 1675-1680
36. Rustad J.R., Dzwinel W., and Yuen D.A. Computational approaches to nanomineralogy. Nanoparticles and the environment. Rev. Mineral. Geochem. 44 (2001) 191-216
37. Rustad J.R., Wasserman E., and Felmy A.R. Molecular modeling of the surface charging of hematite - II. Optimal proton distribution and simulation of surface charge versus pH relationships. Surf. Sci. 424 (1999) 28-35
38. Sefcik J., and Goddard W.A. Thermochemistry of silicic acid deprotonation: comparison of gas-phase and solvated DFT calculations to experiment. Geochim. Cosmochim. Acta 65 (2001) 4435-4443
39. Sigel H., and Sigel A. Aluminum and its Role in Biology (Metal Ions Biol. Systems 24) (1988), Marcel Dekker, New York
40. Sprik M. Coordination numbers as reaction coordinates in constrained molecular dynamics. Faraday Discuss. 110 (1998) 437-445
41. Sprik M. Computation of the pK of liquid water using coordination constraints. Chem. Phys. 258 (2000) 139-150
42. Sprik M., and Ciccotti G. Free energy from constrained molecular dynamics. J. Chem. Phys. 109 (1998) 7737-7744
43. Sprik M., Hutter J., and Parrinello M. Ab initio molecular dynamics simulation of liquid water: comparison three gradient-corrected density functionals. J. Chem. Phys. 105 (1996) 1142-1152
44. StÖber W. (1967) Formation of silicic acid in aqueous suspensions of different silica modifications. In Equilibrium concepts in natural water systems. Advances in Chemistry Series, Am. Chem. Soc. 67, 61-182.
45. Trinh T.T., Jansen A.P.J., van Santen R.A., and Meijer E.J. J. Phys. Chem. C 113 (2009) 2647-2652
46. Troullier N., and Martins J.L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43 (1991) 1993-2006
47. van Erp T.S., and Meijer E.J. Proton-assisted ethylene hydration in aqueous solution. Angew. Chem., Int. Ed. 43 (2004) 1659-1662
48. Yokel R. A. (2004) In Elements and their Compounds in the Environment: Occurrence, Analysis, and Biological Relevance, second ed., vol. 2 (eds. E. Merian, M. Anka, M. Ihnat and M. Stoeppler). Wiley, New York. pp. 635-658.