Citation: GU Jia-Fang, CHEN Wen-Kai. Adsorption of the Uranyl Ion on the Hydroxylated α-Quartz (101) Surface[J]. Acta Physico-Chimica Sinica, ;2014, 30(10): 1810-1820. doi: 10.3866/PKU.WHXB201408221 shu

Adsorption of the Uranyl Ion on the Hydroxylated α-Quartz (101) Surface

GU Jia-Fang ¹ ,
CHEN Wen-Kai ^2,

1.
1. Department of Chemical Engineering, Zhicheng College, Fuzhou University, Fuzhou 350002, P. R. China;
2. Department of Chemistry, Fuzhou University, Fuzhou 350116, P. R. China

Received Date: 13 May 2014
Available Online: 22 August 2014
Fund Project:

Uranyl ion adsorption on the hydroxylated α- quartz (101) surface was investigated by firstprinciples density functional theory calculations. We explicitly considered the first hydration shell of the uranyl ion for short-range solvent effects and used the conductor-like screening model (COSMO) for longrange solvent effects. Both the adsorption energies and electronic structures of the adsorption system indicated that the bidentate hydrated uranyl species were more stable than bidentate hydroxylated species, and bidentate adsorption of the uranyl ion on the bridge site of dia-O_s1O_s2 was the most stable adsorption model in the aqueous state. The large differences in the electronic structures of the two forms were mainly because of the different degree of bonding between uranium and the surface after adsorption, which makes the 5f orbital narrow and causes a red shift. Use of halogen ions in the uranyl coordination environment can adjust the band gap of the uranyl adsorption system.
- α-Quartz (101) surface,
- Uranyl,
- Density functional theory,
- Solvent effect
1. [1]
  
  (1) Sandhu, S. S.; Kohli, K. B.; Brar, A. S. Inorg. Chem. 1984, 23, 3609. doi: 10.1021/ic00190a036
2. [2]
  (2) Nieweg, J. A.; Lemma, K.; Trewyn, B. G.; Lin, V. S. Y.; Bakac, A. Inorg. Chem. 2005, 44, 5641. doi: 10.1021/ic050130e
3. [3]
  (3) Wheeler, J.; Thomas, J. K. J. Phys. Chem. 1984, 88, 750. (4) Krishna, V.; Kamble, V. S.; Gupta, N. M.; Selvam, P. J. Phys. Chem. C 2008, 112, 15832. doi: 10.1021/jp802779e
4. [4]
  (5) Stewart, B. D.; Mayes, M. A.; Fendorf, S. Environ. Sci. Technol. 2010, 44, 928. doi: 10.1021/es902194x
5. [5]
  (6) Tang, Y.; Reeder, R. J. Environ. Sci. Technol. 2009, 43, 4446. doi: 10.1021/es802369m
6. [6]
  (7) Tang, Y.; McDonald, J.; Reeder, R. J. Environ. Sci. Technol. 2009, 43, 4452. doi: 10.1021/es802370d
7. [7]
  (8) Zhang, H. X.; Xie, Y. X.; Tao, Z. Y. Colloids. Surf. A 2005, 252, 1. doi: 10.1016/j.colsurfa.2004.10.005
8. [8]
  (9) Singer, D. M.; Maher, K.; Brown, G. E., Jr. Geochim. Cosmochim. Acta 2009, 73, 5989. doi: 10.1016/j.gca.2009.07.002
9. [9]
  (10) Greathouse, J. A.; Cygan, R. T. Environ. Sci. Technol. 2006, 40, 3865. doi: 10.1021/es052522q
10. [10]
  (11) Froideval, A.; Del Nero, M.; Gaillard, C.; Barillon, R.; Rossini, I.; Hazemann, J. L. Geochim. Cosmochim. Ac. 2006, 70, 5270. doi: 10.1016/j.gca.2006.08.027
11. [11]
  (12) Sylwester, E. R.; Hudson, E. A.; Allen, P. G. Geochim. Cosmochim. Ac. 2000, 64, 2431. doi: 10.1016/S0016-7037(00)00376-8
12. [12]
  (13) Lefèvre, G.; Noinville, S.; Fédoroff, M. J. Colloid. Interf. Sci. 2006, 296, 608. doi: 10.1016/j.jcis.2005.09.016
13. [13]
  (14) Chanda, M.; Rempel, G. L. React. Polym. 1989, 11, 71. doi: 10.1016/0923-1137(89)90084-5
14. [14]
  (15) Comarmond, M. J.; Payne, T. E.; Harrison, J. J.; Thiruvoth, S.; Wong, H. K.; Aughterson, R. D.; Lumpkin, G. R.; Müller, K.; Foerstendorf, H. Environ. Sci. Technol. 2011, 45, 5536. doi: 10.1021/es201046x
15. [15]
  (16) Drisko, G. L.; Chee Kimling, M.; Scales, N.; Ide, A.; Sizgek, E.; Caruso, R. A.; Luca, V. Langmuir 2010, 26, 17581. doi: 10.1021/la103177h
16. [16]
  (17) Vandenborre, J.; Drot, R.; Simoni, E. Inorg. Chem. 2007, 46, 1291. doi: 10.1021/ic061783d
17. [17]
  (18) Dossot, M.; Cremel, S.; Vandenborre, J.; Grausem, J.; Humbert, B.; Drot, R.; Simoni, E. Langmuir 2005, 22, 140. (19) Ordoñez-Regil, E.; Drot, R.; Simoni, E.; Ehrhardt, J. J. Langmuir 2002, 18, 7977. doi: 10.1021/la025674x
18. [18]
  (20) Kremleva, A.; Krüger, S.; Rösch, N. Geochim. Cosmochim. Ac. 2011, 75, 706. doi: 10.1016/j.gca.2010.10.019
19. [19]
  (21) Martorell, B.; Kremleva, A.; Krüger, S.; Rösch, N. J. Phys. Chem. C 2010, 114, 13287. doi: 10.1021/jp101300w
20. [20]
  (22) Kremleva, A.; Krüger, S.; Rösch, N. Langmuir 2008, 24, 9515. doi: 10.1021/la801278j
21. [21]
  (23) Payne, T. E.; Davis, J. A.; Lumpkin, G. R.; Chisari, R.;Waite, T. D. Appl. Clay. Sci. 2004, 26, 151. doi: 10.1016/j. clay.2003.08.013
22. [22]
  (24) Glezakou, V. A.; deJong,W. A. J. Phys. Chem. A 2011, 115, 1257. (25) Moskaleva, L. V.; Nasluzov, V. A.; Rösch, N. Langmuir 2006, 22, 2141. doi: 10.1021/la052973o
23. [23]
  (26) Perron, H.; Roques, J. R. m.; Domain, C.; Drot, R.; Simoni, E.; Catalette, H. Inorg. Chem. 2008, 47, 10991. doi: 10.1021/ic801246k
24. [24]
  (27) Perron, H.; Domain, C.; Roques, J.; Drot, R.; Simoni, E.; Catalette, H. Inorg. Chem. 2006, 45, 6568. doi: 10.1021/ic0603914
25. [25]
  (28) Levesque, M.; Roques, J.; Domain, C.; Perron, H.; Veilly, E.; Simoni, E.; Catalette, H. Surf. Sci. 2008, 602, 3331. doi: 10.1016/j.susc.2008.09.006
26. [26]
  (29) Greathouse, J. A.; O'Brien, R. J.; Bemis, G.; Pabalan, R. T. J. Phys. Chem. B 2002, 106, 1646. (30) Boily, J. F.; Rosso, K. M. Phys. Chem. Chem. Phys. 2011, 13, 7845. doi: 10.1039/c0cp01406k
27. [27]
  (31) Bandura, A. V.; Kubicki, J. D.; Sofo, J. O. J. Phys. Chem. C 2011, 115, 5756. doi: 10.1021/jp1106636
28. [28]
  (32) Abbasi, A.; Nadimi, E.; Plänitz, P.; Radehaus, C. Surf. Sci. 2009, 603, 2502. doi: 10.1016/j.susc.2009.06.004
29. [29]
  (33) Gu, J. F.; Lu, C. H.; Chen,W. K.; Xu, Y.; Zheng, J. D. Acta Phys. -Chim. Sin. 2009, 25, 655. [辜家芳, 陆春海, 陈文凯,许莹, 郑金德. 物理化学学报, 2009, 25, 655.] doi: 10.3866/PKU.WHXB20090419
30. [30]
  (34) Gu, J. F.; Man, M. L.; Lu, C. H.; Chen,W. K. Chin. J. Inorg. Chem. 2012, 7, 1324. [辜家芳, 满梅玲, 陆春海, 陈文凯. 无机化学学报, 2012, 7, 1324.] (35) Gu, J. F.; Lu, C. H.; Chen,W. K.; Chen, Y.; Xu, K.; Huang, X.; Zheng, Y. F. Acta Phys. -Chim. Sin. 2012, 28, 792. [辜家芳, 陆春海, 陈文凯, 陈勇, 许可, 黄昕, 章永凡. 物理化学学报, 2012, 28, 792.] doi: 10.3866/PKU.WHXB201201171
31. [31]
  (36) Bargar, J. R.; Reitmeyer, R.; Lenhart, J. J.; Davis, J. A. Geochim. Cosmochim. Ac. 2000, 64, 2737. doi: 10.1016/S0016-7037(00)00398-7
32. [32]
  (37) Delley, B. J. Chem. Phys. 1990, 92, 508. (38) Delley, B. J. Chem. Phys. 2000, 113, 7756. (39) Perdew, J. P.;Wang, Y. Phys. Rev. B 1992, 45, 13244. doi: 10.1103/PhysRevB.45.13244
33. [33]
  (40) Perdew, J. P.;Wang, Y. Phys. Rev. B 1986, 33, 8800. doi: 10.1103/PhysRevB.33.8800
34. [34]
  (41) Sauer, J. Modeling of Structure and Reactivity in Zeolites; Academic Press: London, 1992. (42) Benedek, N. A.; Snook, I. K.; Latham, K.; Yarovsky, I. J. Chem. Phys. 2005, 122, 144102. (43) umans, T. P. M.;Wander, A.; Brown,W. A.; Catlow, C. R. A. Phys. Chem. Chem. Phys. 2007, 9, 2146. doi: 10.1039/b701176h
35. [35]
  (44) Yang, J.;Wang, E. G. Phys. Rev. B 2006, 73, 035406. doi: 10.1103/PhysRevB.73.035406
36. [36]
  (45) Yang, J.; Meng, S.; Xu, L.;Wang, E. G. Phys. Rev. B 2005, 71, 035413. doi: 10.1103/PhysRevB.71.035413
37. [37]
  (46) Murashov, V. V.; Demchuk, E. J. Phys. Chem. B 2005, 109, 10835. (47) de Leeuw, N. H.; Higgins, F. M.; Parker, S. C. J. Phys. Chem. B 1999, 103, 1270. (48) Tsushima, S.; Suzuki, A. J. Mol. Struct. 1999, 487, 33. doi: 10.1016/S0166-1280(99)00137-2
38. [38]
  (49) Spencer, S.; Gagliardi, L.; Handy, N. C.; Ioannou, A. G.; Skylaris, C. K.;Willetts, A.; Simper, A. M. J. Phys. Chem. A 1999, 103, 1831. (50) Reich, T.; Moll, H.; Arnold, T.; Denecke, M. A.; Hennig, C.; Geipel, G.; Bernhard, G.; Nitsche, H.; Allen, P. G.; Bucher, J. J.; Edelstein, N. M.; Shuh, D. K. J. Electron. Spectrosc. 1998, 96, 237. doi: 10.1016/S0368-2048(98)00242-4
39. [39]
  (51) Michard, P.; Guibal, E.; Vincent, T.; Le Cloirec, P. Micro. Mater. 1996, 5, 309. doi: 10.1016/0927-6513(95)00067-4
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