Molecular models of birnessite and related hydrated layered minerals

American Mineralogist

Volumn 97, Issue 8-9, 2012, Pages 1505-1514

  Cygan, Randall T ^a   Post, Jeffrey E ^b   Heaney, Peter J ^c   Kubicki, James D ^c  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b SMITHSONIAN INSTITUTION   (United States)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Birnessite; DFT; Hydration; Interlayer; Manganese; Molecular dynamics; Ranci ite; Water

Indexed keywords

ELECTRONIC STRUCTURE; GROUNDWATER; HYDRATION; MANGANESE; MANGANESE OXIDE; MOLECULES; OXIDE MINERALS; POSITIVE IONS; RARE EARTHS; WATER;

BIRNESSITE; FINE-GRAINED MATERIAL; GROUNDWATER COMPOSITION; INTERLAYER; LAYERED MANGANESE OXIDE; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURE AND DYNAMICS; SYNCHROTRON X RAY DIFFRACTION;

MOLECULAR DYNAMICS;

ADSORPTION; ANALYTICAL METHOD; BIRNESSITE; COMPUTER SIMULATION; HYDRATION; ION EXCHANGE; MANGANESE OXIDE; REDOX CONDITIONS; SYNCHRONY; X-RAY DIFFRACTION;

EID: 84866704209     PISSN: 0003004X     EISSN: 19453027     Source Type: Journal    
DOI: 10.2138/am.2012.3957     Document Type: Article

References (63)

1. Accelrys (2010) Materials Stuido, Release Accelrys Software Inc., San Diego.
2. Appelo, C.A.J. and Postma, D. (1999) A consistent model for surface complexation on birnessite (-MnO2) and its application to a column experiment. Geochimica et Cosmochimica Acta, 63, 3039-3048.
3. Aqvist, J. (1990) Ion-water interaction potentials derived from free energy perturbation simulations. Journal of Physical Chemistry, 94, 8021-8024.
4. Bach, S., PereiraRamos, J.P., and Baffier, N. (1996) Rechargeable 3 V Li cells using hydrated lamellar manganese oxide. Journal of the Electrochemical Society, 143, 3429-3434.
5. Banerjee, D. and Nesbitt, H.W. (1999) Oxidation of aqueous Cr(III) at birnessite surfaces: Constraints on reaction mechanism. Geochimica et Cosmochimica Acta, 63, 1671-1687.
6. Beak, D.G., Basta, N.T., Scheckel, K.G., and Traina, S.J. (2008) Linking solid phase speciation of Pb sequestered to birnessite to oral Pb bioaccessibility: Implications for soil remediation. Environmental Science and Technology, 42, 779-785.
7. Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., and Hermans, J. (1981) Interaction models for water in relation to protein hydration. In B. Pullman, Ed., Intermolecular Forces, p. 331-342. D. Reidel, Dordrecht.
8. Berendsen, H.J.C., Postma, J.P.M., Vangunsteren, W.F., Dinola, A., and Haak, J.R. (1984) Molecular dynamics with coupling to an external bath. Journal of Chemical Physics, 81, 3684-3690.
9. Blöchl, P.E. (1994) Projector augmented-wave method. Physical Review B, 50, 17953-17979.
10. Burgess, J. (1978) Metal Ions in Solution. 482 p. Ellis Horwood, Chichester.
11. Cygan, R.T., Liang, J.-J., and Kalinichev, A.G. (2004) Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Physical Chemistry B, 108, 1255-1266.
12. Drits, V.A., Lanson, B., and Gaillot, A.C. (2007) Birnessite polytype systematics and identification by powder X-ray diffraction. American Mineralogist, 92, 771-788.
13. Ertl, A., Pertlik, F., Prem, M., Post, J.E., Kim, S.J., Brandstatter, F., and Schuster, R. (2005) Ranciéite crystals from Friesach, Carinthia, Austria. European Journal of Mineralogy, 17, 163-172.
14. Feng, Q., Kanoh, H., and Ooi, K. (1999) Manganese oxide porous crystals. Journal of Materials Chemistry, 9, 319-333.
15. Frenkel, D. and Smit, B. (1996) Understanding Molecular Simulation, 443 p. Academic Press, San Diego.
16. Gaillot, A.C., Flot, D., Drits, V.A., Manceau, A., Burghammer, M., and Lanson, B. (2003) Structure of synthetic K-rich birnessite obtained by high-temperature decomposition of KMnO4. I. Two-layer polytype from 800 °C experiment. Chemistry of Materials, 15, 4666-4678.
17. Giovanoli, R., Stähli, E., and Feitknecht, W. (1970) Über Oxid-hydroxide des vierwertigen Mangans mit Schichtengitter. Helvetica Chimica Acta, 53, 209-220.
18. Greathouse, J.A. and Cygan, R.T. (2006) Water structure and aqueous uranyl(VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: Results from molecular simulations. Environmental Science and Technology, 40, 3865-3871.
19. Hamann, D.R. (1997) H2O hydrogen bonding in density-functional theory. Physical Review B, 55, 10157-10160.
20. Henkelman, G., Arnaldsson, A., and Jónsson, H. (2006) A fast and robust algorithm for Bader decomposition of charge density. Computational Materials Science, 36, 354-360.
21. Johnson, E.A. and Post, J.E. (2006) Water in the interlayer region of birnessite: Importance in cation exchange and structural stability. American Mineralogist, 91, 609-618.
22. Kalinichev, A.G., Kumar, P.P., and Kirkpatrick, R.J. (2010) Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids. Philosophical Magazine, 90, 2475-2488.
23. Koneshan, S., Rasaiah, J.C., Lynden-Bell, R.M., and Lee, S.H. (1998) Solvent structure, dynamics, and ion mobility in aqueous solutions at 25 °C. Journal of Physical Chemistry B, 102, 4193-4204.
24. Kresse, G. and Furthmuller, J. (1996a) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science, 6, 15-50.
25. - (1996b) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B: Condensed Matter, 54, 11169-11186.
26. Kresse, G. and Joubert, D. (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B, 59, 1758-1775.
27. Kwon, K.D., Refson, K., and Sposito, G. (2009) On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite. Geochimica et Cosmochimica Acta, 73, 4142-4150.
28. Kwon, K.D., Refson, K., and Sposito, G. (2010) Surface complexation of Pb(II) by birnessite nanoparticles. Geochimica et Cosmochimica Acta, 74, 6731-6740.
29. Loganathan, P. and Burau, R.G. (1973) Sorption of heavy metal ions by a hydrous manganese oxide. Geochimica et Cosmochimica Acta, 37, 1277-1293.
30. Lopano, C.L., Heaney, P.J., Post, J.E., and Brantley, S.L. (2005) Determination of cation exchange rates in synthetic birnessite using time-resolved synchrotron X-ray diffraction. Geochimica et Cosmochimica Acta, 69, A623-A623.
31. Lopano, C.L., Heaney, P.J., Post, J.E., Hanson, J., and Komarneni, S. (2007) Time-resolved structural analysis of K- and Ba-exchange reactions with synthetic Na-birnessite using synchrotron X-ray diffraction. American Mineralogist, 92, 380-387.
32. Lopano, C.L., Heaney, P.J., and Post, J.E. (2009) Cs-exchange in birnessite: Reaction mechanisms inferred from the time-resolved X-ray diffraction and transmission electron microscopy. American Mineralogist, 94, 816-826.
33. Manceau, A. and Charlet, L. (1992) X-ray absorption spectroscopic study of the sorption of Cr(III) at the oxide-water interface: 1. Molecular mechanism of Cr(III) oxidation on Mn oxides. Journal of Colloid and Interface Science, 148, 425-442.
34. Nicholson, K. and Eley, M. (1997) Geochemistry of manganese oxides: Meal adsorption in freshwater and marine environments. Geological Society Special Publications, 119, 309-326.
35. Nightingale, E.R. (1959) Phenomenological theory of ion solvation: Effective radii of hydrated ions. Journal of Physical Chemistry, 63, 1381-1387.
36. Nosé, S. (1984) A molecular dynamics method for simulations in the canonical ensemble. Molecular Physics, 52, 255-268.
37. Ockwig, N.W., Greathouse, J.A., Durkin, J.S., Cygan, R.T., Daemen, L.L., and Nenoff, T.M. (2009) Nanoconfined water in magnesium-rich 2:1 phyllosilicates. Journal of the American Chemical Society, 131, 8155-8162.
38. Ohtaki, H. and Radnai, T. (1993) Structure and dynamics of hydrated ions. Chemical Reviews, 93, 1157-1204.
39. Paterson, E., Swaffield, R., and Clark, L. (1994) The influence of structure on Ba and K uptake by a synthetic phyllomanganate. Clay Minerals, 29, 215-222.
40. Peacock, C.L. and Sherman, D.M. (2007) Sorption of Ni by birnessite: Equilibrium controls on Ni in seawater. Chemical Geology, 238, 94-106.
41. Peña, J., Kwon, K.D., Refson, K., Bargar, J.R., and Sposito, G. (2010) Mechanisms of nickel sorption by a bacteriogenic birnessite. Geochimica et Cosmochimica Acta, 74, 3076-3089.
42. Perdew, J.P., Burke, K., and Ernzerhof, M. (1996) Generalized gradient approximation made simple. Physical Review Letters, 77, 3865-3868.
43. Plimpton, S. (1995) Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 117, 1-19.
44. Plimpton, S. and Hendrickson, B. (1996) A new parallel method for molecular dynamics simulation of macromolecular systems. Journal of Computational Chemistry, 17, 326-337.
45. Post, J.E. (1999) Manganese oxide minerals: Crystal structures and economic and environmental significance. Proceedings of the National Academy of Sciences of the United States of America, 96, 3447-3454.
46. Post, J.E. and Appleman, D.E. (1988) Chalcophanite, ZnMn3O7?3H2O: New crystal-structure determinations. American Mineralogist, 73, 1401-1404.
47. Post, J.E. and Veblen, D.R. (1990) Crystal structure determinations of synthetic sodium, magnesium, and potassium birnessite using TEM and the Rietveld method. American Mineralogist, 75, 477-489.
48. Post, J.E., Heaney, P.J., and Hanson, J. (2002) Rietveld refinement of a triclinic structure for synthetic Na-birnessite using synchrotron powder diffraction data. Powder Diffraction, 17, 218-221.
49. Post, J.E., Heaney, P.J., and Ertl, A. (2008) Rietveld refinement of the ranciéite structure using synchrotron powder diffraction data. Powder Diffraction, 23, 10-14.
50. Post, J.E., Heaney, P.J., and Cho, Y. (2011) Neutron diffraction study of hydrogen in birnessite structures. American Mineralogist, 96, 534-540.
51. Powell, B.A., Duff, M.C., Kaplan, D.I., Fjeld, R.A., Newville, M., Hunter, D.B., Bertsch, P.M., Coates, J.T., Eng, P., Rivers, M.L., Sutton, S.R., Triay, I.R., and Vaniman, D.T. (2006) Plutonium oxidation and subsequent reduction by Mn(IV) minerals in Yucca Mountain tuff. Environmental Science & Technology, 40, 3508-3514.
52. Renuka, R. and Ramamurthy, S. (2000) An investigation on layered birnessite type manganese oxides for battery applications. Journal of Power Sources, 87, 144-152.
53. Sanville, E., Kenny, S.D., Smith, R., and Henkelman, G. (2007) Improved grid-based algorithm for Bader charge allocation. Journal of Computational Chemistry, 28, 899-908.
54. Shannon, R.D. (1976) Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallographica, A32(SEP1), 751-767.
55. Shannon, R.D. and Prewitt, C.T. (1970) Revised values of effective ionic radii. Acta Crystallographica, Section B: Structural Science, 26, 1046-1048.
56. Smith, D.E. and Dang, L.X. (1994) Computer simulations of NaCl association in polarizable water. Journal of Chemical Physics, 100, 3757-3766.
57. Teleman, O., Jonsson, B., and Engstrom, S. (1987) A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Molecular Physics, 60, 193-203.
58. Thyveetil, M.A., Coveney, P.V., Suter, J.L., and Greenwell, H.C. (2007) Emergence of undulations and determination of material properties in large-scale molecular dynamics simulation of layered double hydroxides. Chemistry of Materials, 19, 5510-5523.
59. Tournassat, C., Chapron, Y., Leroy, P., Bizi, M., and Boulahya, F. (2009) Comparison of molecular dynamics simulations with triple layer and modified Gouy-Chapman models in a 0.1 M NaCl-montmorillonite system. Journal of Colloid and Interface Science, 339, 533-541.
60. Tu, S.H., Racz, G.J., and Goh, T.B. (1994) Transformations of synthetic birnessite as affected by pH and manganese concentration. Clays and Clay Minerals, 42, 321-330.
61. Villalobos, M., Bargar, J., and Sposito, G. (2005) Mechanisms of Pb(II) sorption on a biogenic manganese oxide. Environmental Science and Technology, 39, 569-576.
62. Zhao, W., Cui, H., Liu, F., Tan, W., and Feng, X. (2009) Relationship between Pb2+ adsorption and average Mn oxidation state in synthetic birnessites. Clays and Clay Minerals, 57, 513-520.
63. Zhu, M.Q., Paul, K.W., Kubicki, J.D., and Sparks, D.L. (2009) Quantum chemical study of arsenic (III, V) adsorption on Mn oxides: Implications for arsenic(III) oxidation. Environmental Science and Technology, 43, 6655-6661.