Theoretical studies of arsenite adsorption and its oxidation mechanism on a perfect TiO 2 anatase (1 0 1) surface

Applied Surface Science

Volumn 258, Issue 3, 2011, Pages 1192-1198

  Wei, Zhigang ^a   Zhang, Shaowen ^b   Pan, Zhanchang ^a   Liu, Yue ^a  

^a GUANGDONG UNIVERSITY OF TECHNOLOGY   (China)

^b BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Absorption; Adsorption; Arsenite; Density functional theory

Indexed keywords

ABSORPTION; ADSORPTION; CATALYTIC OXIDATION; CHEMICALS REMOVAL (WATER TREATMENT); GROUNDWATER; GROUNDWATER POLLUTION; SOLUTIONS; TITANIUM DIOXIDE;

ADSORPTION ENERGIES; ARSENITE; GROUNDWATER SUPPLY; HYDROPEROXYL RADICAL; MONODENTATE MONONUCLEAR; OXIDATION MECHANISMS; PHOTOCATALYTIC OXIDATIONS; THEORETICAL STUDY;

DENSITY FUNCTIONAL THEORY;

EID: 80455176957     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2011.09.069     Document Type: Article

References (67)

1. D. Mohan, and C.U. Pittman Arsenic removal from water/wastewater using adsorbents - a critical review J. Hazard. Mater. 142 2007 1 53 (Pubitemid 46413512)
2. H. Galal-Gorchev, G. Ozolins, and X. Bonnefoy Revision of the WHO guidelines for drinking water quality Ann. Ist Sup. Sanit. 29 1993 335 345
3. P.L. Smedley, and D.G. Kinniburgh A review of the source, behaviour and distribution of arsenic in natural waters Appl. Geochem. 17 2002 517 568 (Pubitemid 34290137)
4. M. Bissen, and F.H. Frimmel Arsenic - a review. Part II: oxidation of arsenic and its removal in water treatment Acta Hydrochim. Hydrobiol. 31 2003 97 107 (Pubitemid 37431550)
5. H.V. Aposhian, R.A. Zakharyan, M.D. Avram, M.J. Kopplin, and M.L. Wollenberg Oxidation and detoxification of trivalent arsenic species Toxicol. Appl. Pharmacol. 193 2003 1 8 (Pubitemid 37373761)
6. M.I. Litter, M.E. Morgada, and J. Bundschuh Possible treatments for arsenic removal in Latin American waters for human consumption Environ. Pollut. 158 2010 1105 1118
7. H.W. Chen, M.M. Frey, D. Clifford, L.S. McNeill, and M. Edwards Arsenic treatment considerations J. Am. Water Work Assoc. 91 1999 74 85
8. W. Driehaus, M. Jekel, and U. Hildebrandt Granular ferric hydroxide - a new adsorbent for the removal of arsenic from natural water J. Water Serv. Res. Technol. Aqua 47 1998 30 35
9. G.L. Hatch Meeting the new arsenic standard with a new ironbased adsorbent media: POU applications Water Cond. Purif. 44 2002 52 56
10. X.G. Meng, M. Dadachov, G.P. Korfiatis, C. Christodoulatos, US Patent 6,919,029 (2005).
11. M.E. Pena, G.P. Korfiatis, M. Patel, L. Lippincott, and X.G. Meng Adsorption of As(V) and As(III) by nanocrystalline titanium dioxide Water Res. 39 2005 2327 2337 (Pubitemid 40840687)
12. S. Bang, M. Patel, L. Lippincott, and X.G. Meng Removal of arsenic from groundwater by granular titanium dioxide adsorbent Chemosphere 60 2005 389 397 (Pubitemid 40744939)
13. P. Dutta Adsorption of arsenate and arsenite on titanium dioxide suspensions J. Colloid Interface Sci. 278 2004 270 275 (Pubitemid 39140704)
14. V.K. Sharma, and M. Sohn Aquatic arsenic: toxicity, speciation, transformations, and remediation Environ. Int. 35 2009 743 759
15. A.L. Foster, G.E. Brown, and G.A. Parks X-ray absorption pine-structure spectroscopy study of photocatalyzed, heterogeneous As(III) oxidation on kaolin and anatase Environ. Sci. Technol. 32 1998 1444 1452 (Pubitemid 28237559)
16. 2 : unique role of As(III) as a charge recombinant species Environ. Sci. Technol. 44 2010 9099 9104
17. H. Yang, W.Y. Lin, and K. Rajeshwar Homogeneous and heterogeneous photocatalytic reactions involving As(III) and As(V) species in aqueous media J. Photochem. Photobiol. A: Chem. 123 1999 137 143
18. 2 : is superoxide the main oxidant in normal air-saturated aqueous solutions? Environ. Sci. Technol. 45 2011 4532 4539
19. S.L. Wang, and C.N. Mulligan Speciation and surface structure of inorganic arsenic in solid phases: a review Environ. Int. 34 2008 867 879
20. B.A. Manning, S.E. Fendorf, and S. Goldberg Surface structures and stability of arsenic(III) on goethite: spectroscopic evidence for inner-sphere complexes Environ. Sci. Technol. 32 1998 2383 2388 (Pubitemid 28374627)
21. D.M. Sherman, and S.R. Randall Surface complexation of arsenie(V) to iron(III) (hydr)oxides: structural mechanism from ab initio molecular geometries and EXAFS spectroscopy Geochim. Cosmochim. Acta 67 2003 4223 4230 (Pubitemid 37425329)
22. D. Paktunc, A. Foster, and G. Laflamme Speciation and characterization of arsenic in Ketza River mine tailings using X-ray absorption spectroscopy Environ. Sci. Technol. 37 2003 2067 2074 (Pubitemid 36593025)
23. Y. Arai, E.J. Elzinga, and D.L. Sparks X-ray absorption spectroscopic investigation of arsenite and arsenate adsorption at the aluminum oxide-water interface J. Colloid Interface Sci. 235 2001 80 88 (Pubitemid 32547735)
24. S. Ouvrard, P. de Donato, M.O. Simonnot, S. Begin, J. Ghanbaja, M. Alnot, Y.B. Duval, F. Lhote, O. Barres, and M. Sardin Natural manganese oxide: combined analytical approach for solid characterization and arsenic retention Geochim. Cosmochim. Acta 69 2005 2715 2724
25. M. Pena, X.G. Meng, G.P. Korfiatis, and C.Y. Jing Adsorption mechanism of arsenic on nanocrystalline titanium dioxide Environ. Sci. Technol. 40 2006 1257 1262 (Pubitemid 43271443)
26. 2 nanoparticles: size and crystallinity effects Water Res. 44 2010 965 973
27. 2 surfaces J. Phys. Chem. C 113 2009 17076 17081
28. 2 surfaces: thermodynamic, DFT, and EXAFS interpretations J. Phys. Chem. C 113 2009 21679 21686
29. 2 surfaces J. Colloid Interface Sci. 338 2009 284 286
30. 2 surfaces Acta Phys.: Chim. Sin. 25 2009 2034 2038
31. J.A. Tossell Theoretical studies on arsenic oxide and hydroxide species in minerals and in aqueous solution Geochim. Cosmochim. Acta 61 1997 1613 1623
32. S.C.B. Myneni, S.J. Traina, G.A. Waychunas, and T.J. Logan Experimental and theoretical vibrational spectroscopic evaluation of arsenate coordination in aqueous solutions, solids, and at mineral-water interfaces Geochim. Cosmochim. Acta 62 1998 3285 3300 (Pubitemid 29285606)
33. N.L. Zhang, P. Blowers, and J. Farrell Evaluation of density functional theory methods for studying chemisorption of arsenite on ferric hydroxides Environ. Sci. Technol. 39 2005 4816 4822 (Pubitemid 40966705)
34. J.D. Kubicki, K.D. Kwon, K.W. Paul, and D.L. Sparks Surface complex structures modelled with quantum chemical calculations: carbonate, phosphate, sulphate, arsenate and arsenite Eur. J. Soil Sci. 58 2007 932 944 (Pubitemid 47084134)
35. 2 O interface: comparison of cluster and periodic slab DFT predictions Eur. J. Soil Sci. 58 2007 978 988 (Pubitemid 47084138)
36. 2 (rutile) (1 1 0) surface: a comparison of periodic and embedded cluster calculations J. Phys. Chem. B 108 2004 7844 7853
37. 2 anatase (1 0 1) and (0 0 1) surfaces Phys. Rev. Lett. 81 1998 2954 2957 (Pubitemid 128631834)
38. 2 anatase surfaces Phys. Rev. B 63 2001 155409
39. B. Delley An all-electron numerical method for solving the local density functional for polyatomic molecules J. Chem. Phys. 92 1990 508 517
40. B. Delley Fast calculation of electrostatics in crystals and large molecules J. Chem. Phys. 100 1996 6107 6110 (Pubitemid 126834412)
41. B. Delley From molecules to solids with the DMol(3) approach J. Chem. Phys. 113 2000 7756 7764
42. N.A. Benedek, I.K. Snook, K. Latham, and I. Yarovsky Application of numerical basis sets to hydrogen bonded systems: a density functional theory study J. Chem. Phys. 122 2005 144102
43. Y. Inada, and H. Orita Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets J. Comput. Chem. 29 2008 225 232
44. J.P. Perdew, and Y. Wang Accurate and simple analytic representation of the electron-gas correlation energy Phys. Rev. B 45 1992 13244 13249
45. H.J. Monkhorst, and J.D. Pack Special points for brillouin-zone integrations Phys. Rev. B 13 1976 5188 5192
46. B. Delley The conductor-like screening model for polymers and surfaces Mol. Simul. 32 2006 117 123 (Pubitemid 43982703)
47. A. Klamt, and G. Schueuermann COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient J. Chem. Soc. Perkin Trans. 2 5 1993 799
48. 2 anatase (1 0 1) surface determined by a first-principles study Langmuir 26 2010 4813 4821
49. 2 Phys. Rev. B 61 2000 7459 7465
50. A. Fahmi, C. Minot, B. Silvi, and M. Causa Theoretical analysis of the structures of titanium dioxide crystals Phys. Rev. B. Condens. Matter 47 1993 11717 11724
51. 2 J. Phys. Chem. B 109 2005 20948 20952 (Pubitemid 41698355)
52. J.K. Burdett, T. Hughbanks, G.J. Miller, J.W. Richardson Jr., and J.V. Smith Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K J. Am. Chem. Soc. 109 1987 3639 3646
53. 2 Appl. Phys. Lett. 87 2005 011904
54. 2 anatase (1 0 1) surface: a periodic density functional theory study Chem. Phys. 331 2007 275 282
55. 2 band shift by nitrogen-containing heterocycle adsorption and implications on dye-sensitized solar cell performance Solar Energy Mater. Solar Cells 92 2008 84 87 (Pubitemid 47615447)
56. L. Kavan, M. Grätzel, S.E. Gilbert, C. Klemenz, and H.J. Scheel Electrochemical and photoelectrochemical investigation of single-crystal anatase J. Am. Chem. Soc. 118 1996 6716 6723 (Pubitemid 26248168)
57. 2 ) Solid State Commun. 23 1977 161 169 (Pubitemid 8570381)
58. R.W. Godby, M. Schluther, and L.J. Sham Trends in self-energy operators and their corresponding exchange-correlation potentials Phys. Rev. B 36 1987 6497 6500
59. 2 anatase from first principles Phys. Rev. B 73 2006 035201
60. 2 Phys. Rev. B 73 2006 121201
61. M. Egashira, S. Kawasumi, S. Kagawa, and T. Seiyama Temperature programmed desorption study of water adsorbed on metal oxides. I. Anatase and rutile Bull. Chem. Soc. Jpn. 51 1978 3144 3149
62. 2 anatase (1 0 1) surface by first-principles molecular dynamics Surf. Sci. 402 1998 219 222 (Pubitemid 128428886)
63. 2 anatase (1 0 1) surface J. Phys. Chem. C 112 2008 8276 8287
64. 2 (anatase) surface Catal. Today 129 2007 169 176 (Pubitemid 47625949)
65. 2 (anatase) surface J. Am. Chem. Soc. 128 2006 13772 13780 (Pubitemid 44632857)
66. Y.F. Li, Z.P. Liu, L.L. Liu, and W.G. Gao Mechanism and activity of photocatalytic oxygen evolution on titania anatase in aqueous surroundings J. Am. Chem. Soc. 132 2010 13008 13015
67. 13 , a densely packed arsenite structure Can. Miner. 23 1985 675 679