Quantum chemical study of inner-sphere complexes of trivalent lanthanide and actinide ions on the corundum (110) surface

Radiochimica Acta

Volumn 101, Issue 9, 2013, Pages 561-570

  Polly, R ^a   Schimmelpfennig, B ^a   Florsheimer M ^b   Rabung, Th ^a   Kupcik, T ^a   Klenze, R ^a   Geckeis, H ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b Hochschule RheinMain   (Germany)

Author keywords

Actinide; Corundum (110) Surface; Density Functional Theory; Inner Sphere Complex; Lanthanide; Sorption

Indexed keywords

EID: 84884268756     PISSN: 00338230     EISSN: None     Source Type: Journal    
DOI: 10.1524/ract.2013.2054     Document Type: Article

References (72)

1. InternationalAtomic Energy Agency (IAEA): OECD-Nuclear Energy Agency: Geological disposal of radioactive waste. - Safety requirements, SSR-5 (2008
2. OECD-NEA Radioactive Waste Management Committee: Collective statement on moving forward to geological disposal of radioactive waste, ISBN 978-92-64-99057 (2011
3. Stumpf, TH., Hennig, C., Bauer, A., Denecke,M. A., Fanghänel, TH.: An EXAFS and TRLFS study of the sorption of trivalent actinides onto smectite and kaolinite. Radiochim. Acta 92, 133 (2004
4. Rabung, T., Schild, D., Geckeis, H., Klenze, R., Fanghänel, T.: Cm(iii) sorption onto sapphire (α-Al2O3) single crystals. J. Phys. Chem. B 108, 17160 (2004
5. Zhang, Z., Fenter, P., Cheng, L., Sturchio, N. C., Bedzyk,M. J., Predota,M., Bandura, A., Kubicki, J. D., Lvov, S. N., Cummings, P. T., Chialvo, A. A., Ridley, M. K., Benezeth, P., Anovitz, L., Palmer, D. A., Machesky,M. L., Wesolowski, D. J.: Ion adsorption at the rutile-water interface: Linking molecular and macroscopic properties. Langmuir 20, 4954 (2004
6. Moskaleva, L. V., Nasluzov, V. A., Chen, Z-X., Rösch, N.: Elastic polarizable enviroment cluster embedding approach for water adsorption on the α-Al2O3(0001) surface. A density functional study. Phys. Chem. Chem. Phys. 6, 4505 (2004
7. Rabung, T., Geckeis, H., Wang, X. K., Rothe, J., Denecke, M. A., Klenze, R., Fanghänel, T.: Cm(III) sorption onto gamma-Al2O3: New insight into sorption mechanisms by time-resolved laser fluorescence spectroscopy and extended X-ray absorption fine structure. Radiochim. Acta 94, 609 (2006
8. Rösch, N., Moskaleva, L. V., Nasluzov, V. A.: Modeling adsorption of the uranyl dication on the hydroxylated (alpha- Al2O3(0001) surface in an aqueous medium. density functional study. Langmuir 22, 2141 (2006
9. Perron,H., Domain, C., Roques, J., Simoni, E., Catalette, H.: Theoretical first step towards an understanding of the uranyl ion sorption on the rutile TiO2(110) face: A DFT periodic and cluster study. Radiochim. Acta 94, 601 (2006
10. Flörsheimer,M., Kruse, K., Polly, R., Abdelmonem, A., Schimmelpfennig, B., Klenze, R., Fanghänel, T.: Hydration of mineral surfaces probed at the molecular level. Langmuir 24, 13434 (2008
11. Geckeis, H., Rabung, T.: Actinide geochemistry: From the molecular level to the real system. J. Contam. Hydrol. 102, 187 (2008
12. Kremleva, A., Krüger, S., Rösch, N.: Density functional model studies of uranyl adsorption on (001) surfaces of kaolinite. Langmuir 24, 9515 (2008
13. Polly, R., Schimmelpfennig, B., Flörsheimer,M., Kruse, K., Abdelmonem, A., Klenze, R., Fanghänel, T.: Theoretical investigation of the water/corundum (0001) interface. J. Chem. Phys. 130, 064702 (2009
14. Polly, R., Schimmelpfennig, B., Flörsheimer,M., Rabung, T., Klenze, R., Geckeis, H.: Quantum chemical study of inner-sphere complexes of trivalent lanthanide and actinide ions on the corundum (0001) surface. Radiochimica Acta 98, 627 (2010
15. Martorell, B., Kremleva, A., Krueger, S., Roesch, N.: Density functional model study of uranyl adsorption on the solvated (001) surface of kaolinite. J. Phys. Chem. C 114, 13287 (2010
16. Kremleva, A., Krueger, S., Roesch, N.: Uranyl adsorption at (0 1 0) edge surfaces of kaolinite: A density functional study. Geochim. Cosmochim. Acta 75, 706 (2011
17. Polly, R., Schimmelpfennig, B., Flörsheimer,M., Klenze, R., Geckeis, H.: Theoretical and experimental investigation of the solvated corundum (110) interface. Submitted to Phys. Chem. Chem. Phys. (2012
18. Eng, P. J., Trainor, T. P., Brown Jr., G. E., Waychunas, G. A., Newville, M., Sutton, S. R., Rivers, M. L.: Structure of the hydrated α-Al2O3 (0001) surface. Science 288, 1029 (2000
19. Fenter, P.: X-ray reflectivity as a probe of mineral-fluid interfaces: A user guide. Rev. Mineral. Geochem. 49, 149 (2002
20. Catalano, J. G.: Weak interfacial water ordering on isostructural hematite and corundum (001) surfaces. Geochim. Cosmochim. Acta 75, 2062 (2011
21. Shen, Y. R.: Surface-properties probed by 2nd-harmonic and sumfrequency generation. Nature 337, 519 (1989
22. Richmond, G. L.: Molecular bonding and interactions at aqueous surfaces as probed by vibrational sum frequency spectroscopy. Chem. Rev. 102, 2693 (2002
23. Shen, Y. R., Ostroverkhov, V.: Sum-frequency vibrational spectroscopy on water interfaces: Polar orientation of water molecules at interfaces. Chem. Rev. 106, 1140 (2006
24. Kruse, K. W.: In situ speciation of mineral/electrolyte interfaces by nonlinear optical techniques. PhD thesis, University of Heidelberg (2007
25. Kupcik, T.: Wechselwirkung von dreiwertigen Lanthaniden und Actiniden mit Aluminiumoxiden und hydroxiden. PhD thesis, University of Heidelberg (2011
26. Trainor, T., Templeton, A. S., Brown Jr., G. E., Parks, G. A.: Application of the long-period X-ray standing wave technique to the analysis of surface reactivity: Pb(II) sorption at alpha- Al2O3/aqueous solution interfaces in the presence and absence of Se(VI). Langmuir 18, 5782 (2002
27. Trainor, T., Eng, P. J., Brown Jr., G. E., Robinson, I. K., De Santis, M.: Crystal truncation rod diffraction study of the alpha-Al2O3 (1(1)?02) surface. Surf. Sci. 496, 238 (2002
28. Catalano, J. G., Park, C., Zhang, Z., Fenter, P.: Termination and water adsorption at the alpha-Al2O3 (012)-aqueous solution interface. Langmuir 22, 4668 (2006
29. Catalano, J. G.: Relaxations and interfacial water ordering at the corundum (110) surface. J. Phys. Chem. C 114, 6624 (2010
30. Zhang, L., Tian, C. S., Waychunas,G., Shen, Y. R.: Structures and charging of alpha-alumina (0001)/water interfaces studied by sum-frequency vibrational spectroscopy. J. Am. Chem. Soc. 130, 7686 (2008
31. Braunschweig, B., Eissner, S., Daum, W.: Molecular structure of a mineral/water interface: Effects of surface nanoroughness of alpha-Al(2)O(3) (0001). J. Phys. Chem. C 112, 1751 (2008
32. Wittbrodt, J. M., Hase, W. L., Schlegel, H. B.: Ab initio study of the interaction of water with cluster models of the aluminium terminated (0001) α-aluminium oxide surface. J. Phys. Chem. B 102, 6539 (1998
33. Hass, K. C., Schneider,W. F., Curioni, A., Andreoni,W.: Firstprinciples molecular dynamics simulations of H2O on α-Al2O3 (0001). J. Chem. Phys. 112, 9229 (2000
34. Hinnemann, B., Carter, E. A.: Adsorption of Al, O, Hf, Y, Pt, and S atoms on alpha-Al2O3(0001). J. Phys. Chem. C 111, 7105 (2007
35. Ranea, V. A., Schneider,W. F., Carmichael, I.: DFT characterization of coverage dependent molecular water adsorption modes on alpha-Al2O3(0001). Surf. Sci. 602, 268 (2008
36. Ranea, V. A., Carmichael, I., Schneider,W. F.: DFT investigation of intermediate steps in the hydrolysis of alpha-Al2O3(0001). J. Phys. Chem. C 113, 2149 (2009
37. Thissen, P., Grundmeier, G., Wippermann, S., Schmidt,W. G.: Water adsorption on the alpha-Al2O3(0001) surface. Phys. Rev. B 80, 245403 (2009
38. Mason, S. E., Iceman, C. R., Trainor, T. P., Chaka, A. M.: Density functional theory study of clean, hydrated, and defective alumina (1102) surfaces. Phys. Rev. B 81, 125423 (2010
39. Argyris, D., Ho, T., Cole, D. R., Striolo, A.: Molecular dynamics studies of interfacial water at the alumina surface. J. Phys. Chem. C 115, 2038 (2011
40. Kremleva, A., Krueger, S., Roesch, N.: Quantum chemical modeling of uranyl adsorption on mineral surfaces. Radiochim. Acta 98, 635 (2010
41. Glezakou, V. A., de Jong,W. A.: Cluster-models for uranyl(VI) adsorption on alpha-alumina. J. Phys. Chem. A 115, 1257 (2011
42. Flörsheimer,M., Schimmelpfennig, B., Klenze, R., Polly, R., Janešcek, J., Netz, R. R.: A joint theoretical and experimental study of the solvated corundum (001) surface. II: Sum frequency spectroscopy. In preparation (2013
43. Kimura, T., Choppin,G. R.: Luminescence study on determination of the hydration number of Cm(III). J. Alloys Compd. 213/214, 313 (1994
44. Kimura, T., Choppin, G. R., Kato, Y., Yoshida, Z.: Determination of the hydration number of cm(iii) in various aqueous solutions. Radiochim. Acta 72, 61 (1996
45. Janešcek, J., Netz, R. R., Flörsheimer,M., Schimmelpfennig, B., Polly, R.: A joint theoretical and experimental study of the solvated corundum (001) surface. I: Monte carlo simulations and density functional theory calculations. In preparation (2012
46. Vahtras, O., Almlöf, J., Feyereisen,M. W.: Integral approximations for lcao-scf calaultions. Chem. Phys. Lett. 213, 514 (1993
47. Eichkorn, K., Treutler, O., Oehm, H., Haeser, M., Ahlrichs, R.: Auxiliary basis-sets to approximate coulomb potentials. Chem. Phys. Lett. 242, 652 (1995
48. Treutler, O., Ahlrichs, R.: Efficient molecular numerical-integration schemes. J. Chem. Phys. 102, 346 (1995
49. Eichkorn, K., Treutler, O., Oehm, H., Haeser, M., Ahlrichs, R.: Auxiliary basis-sets to approximate coulomb potentials. Chem. Phys. Lett. 240, 283 (1995
50. Eichkorn, K.,Weigend, F., Treutler, O., Ahlrichs, R.: Auxiliary basis sets for main row atoms and transition metals and their use to approximatecoulomb potentials.Theo.Chem.Acc 97, 119 (1997
51. Weigend, F.: Accurate coulomb-fitting basis sets for H to Rn. Phys. Chem. Chem. Phys. 8, 1057 (2006
52. Ahlrichs, R., Baer, M., Häser,M., Horna, H., Kölmel, C.: Electronic- structure calculations on workstation computers - the program system turbomole. Chem. Phys. Lett. 162, 165 (1989
53. Von Arnim, M., Ahlrichs, R.: Performance of parallel turbomole for density functional calculations. J. Comp. Chem. 19, 1746 (1998
54. Sierka,M., Hogekamp, A., Ahlrichs, R.: Fast evaluation of the coulomb potential for electron densities using multipole accelerated resolution of identity approximation. J. Chem. Phys. 118, 9136 (2003
55. Dirac, P. A. M.: Quantum mechanics of many-electron systems. Proc. Royal Soc. (London) A 123, 714 (1929
56. Slater, J. C.: A simplification of the hartree-fock method. Phys. Rev. 81, 385 (1951
57. Vosko, S. H., Wilk, L., Nusair, M.: Accurate spin-dependent electron liquid correlation energies for local spin-density calculations a critical analysis. Can. J. Phys. 58, 1200 (1980
58. Perdew, J. P.: Density-functional approximation for the correlationenergy of the inhomogeneous electron-gas. Phys. Rev. B 33, 8822 (1986
59. Becke, A. D.: Density-functional exchange-energy approximation with correct asymptotic-behavior. Phys. Rev. A 38, 3098 (1988
60. Dunning, T. H.: Gaussian-basis sets for use in correlated molecular calculations. 1. the atoms boron through neon and hydrogen. J. Chem. Phys. 90, 1007 (1989
61. Sung, J., Zhang, L., Tian, C. S., Waychunas, G., Shen, Y. R.: Surface structure of protonated R-sapphire (1(1)?02) studied by sumfrequency vibrational spectroscopy. J. Am. Chem. Soc. 133, 3846 (2011
62. Polly, R., Taylor, P. R.: Calculations of the absorption spectrum of chromone. J. Phys. Chem. A 103, 10343 (1999
63. Dolg, M., Stoll, H., Savin, A., Preuss, H.: Energy-adjusted pseudopotentials for the rare-earth elements. Theor. Chem. Acc. 75, 173 (1989
64. Dolg,M., Stoll, H., Preuss, H.: A combination of quasi-relativistic pseudopotential and ligand-field calculations for lanthanoid compounds. Theor. Chem. Acc. 85, 441 (1993
65. Moritz, A., Cao, X., Dolg, M.: Quasirelativistic energy-consistent 5 f -in-core pseudopotentials for trivalent actinide elements. Theor. Chem. Acc. 117, 473 (2007
66. Weigend, F., Häser, M.: RI-MP2: First derivatives and global consistency. Theor. Chem. Acc. 97, 331 (1997
67. Weigend, F., Häser, M., Patzelt, H., Ahlrichs, R.: RI-MP2: Optimized auxiliary basis sets and demonstration of efficiency. Chem. Phys. Lett. 294, 143 (1998
68. Weigend, F., Köhn, A., Hättig, C.: Efficient use of the correlation consistent basis sets in resolution of the identityMP2 calculations. J. Chem. Phys. 116, 3175 (2002
69. Hättig, C.: Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-χ basis sets for H to Ar and QZVPP basis sets for Li to Kr. Phys. Chem. Chem. Phys. 7, 59 (2005
70. Choppin, G. R., Rizkalla, E. N.: Solution chemistry of actinides and lanthanides. In: Handbook on the Physics and Chemistry of Rare Earths Vol. 18 - Lanthanides/Actinides: Chemistry. (Gschneider Jr., K. A., Eyring, L., Choppin, G. R., Lander, G. H., eds.) Elsevier Science, B. V., New York (1994
71. Shannon, R. D.: Revised effective ionic-radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr. A 32, 751 (1976
72. David, F. J.: Thermodynamic properties of lanthanide and actinide ions in aqueous-solution. J. Less-Common Met. 121, 27(1986