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Original Articles

Adsorption of selected ions on the anatase TiO2 (101) surface: a density-functional study

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Pages 567-576 | Received 31 Oct 2008, Accepted 28 Nov 2008, Published online: 20 Apr 2009

References

  • Cromer , D.T. and Herrington , K. 1955 . The structures of anatase and rutyle . J. Am. Chem. Soc. , 77 : 4708 – 4709 .
  • Meagher , E.P. and Lager , G.A. 1979 . Polyhedral thermal expansion in the TiO2 polymorphs: refinement of the crystal structures of rutile and brookite at high temperature . Can. Mineral. , 17 : 77 – 85 .
  • Horn , M. , Schwerdtfeger , C.F. and Meagher , E.P. 1972 . Refinement of the structure of anatase at several temperatures . Z. Kristallorg. , 136 : 273 – 281 .
  • Abrahams , C. and Bernstein , J.L. 1971 . Rutile: normal probability plot analysis and accurate measurement of crystal structure . J. Chem. Phys. , 55 : 3206 – 3211 .
  • Kudoh , Y. and Takeda , H. 1986 . Single crystal X-ray diffraction study on the bond compressibility of fayalite, Fe2SiO4 and rutile, TiO2 under high pressure . Physica , 139-140B : 333 – 336 .
  • Burdett , J.K. , Hughbanks , T. , Miller , J.G. , Richardson , J.W. Jr. and Smith , J.V. 1987 . 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 : 3636 – 3646 .
  • Restori , T. , Schwarzenbach , D. and Schneider , J.R. 1987 . Charge density in rutile, TiO2 . Acta Crystallogr. B , 43 : 251 – 257 .
  • Shintani , H. , Sato , S. and Saito , Y. 1975 . Electron-density distribution in rutile crystals . Acta Crystallorgr. B , 31 : 1981 – 1982 .
  • Brydson , R. , Williams , B.G. , Engel , W. , Sauer , H. , Zeitler , E. and Thomas , J.M. 1987 . Electron energy-loss spectroscopy (EELS) and the electronic structure of titanium dioxide . Solid State Commun. , 64 : 609 – 612 .
  • Sen , S.K. , Riga , J. and Verbist , J. 1976 . 2s and 2p X-ray photoelectron spectra of Ti4+ ion in TiO2 . Chem. Phys. Lett. , 39 : 560 – 564 .
  • Fujishima , A. and Honda , K. 1972 . Electrochemical photolysis of water at a semiconductor electrode . Nature , 238 : 37 – 38 .
  • Watanabe , T. , Nakajima , A. , Wang , R. , Minabe , M. , Koizumi , S. , Fujishima , A. and Hashimoto , K. 1999 . Photocatalytic activity and photoinduced hydrophilicity of titanium dioxide coated glass . Thin Solid Films , 351 : 260 – 263 .
  • Fujishima , A. , Rao , T.N. and Tryk , D.A. 2000 . Titanium dioxide photocatalysis . J. Photochem. Photobiol. C: Photochem. Rev. , 1 : 1 – 21 .
  • Kemmitt , T. , Al-Salim , N.I. , Waterland , M. , Kennedy , V.J. and Markwitz , A. 2004 . Photocatalyctic titania coatings . Curr. Appl. Phys. , 4 : 189 – 192 .
  • Zhang , W. , Zhang , T. , Yin , W. and Cao , G. 2007 . Relationship between photocatalytic activity and structure of TiO2 thin film . Chin. J. Chem. Phys. , 20 : 95 – 98 .
  • Janczyk , A. , Krakowska , E. , Stochel , G. and Macyk , W. 2006 . Single oxygen photogeneration at surface modified titanium dioxide . J. Am. Chem. Soc. , 128 : 15574 – 15575 .
  • Mitoraj , D. , Janczyk , A. , Strus , M. , Kisch , H. , Stochel , G. , Heczko , P.B. and Macyk , W. 2007 . Visible light inactivation of bacteria and fungi by modified titanium dioxide . Photochem. Photobiol. Sci. , 6 : 642 – 648 .
  • Szaciłowski , K. , Macyk , W. , Hebda , M. and Stochel , G. 2006 . Redox-controlled photosensitization of nanocrystalline titanium dioxide . Chem. Phys. Chem. , 7 : 2384 – 2391 .
  • Szaciłowski , K. and Macyk , W. 2006 . Chemical switches and logic gates based on surface modified semiconductors . C.R. Chimie , 9 : 315 – 324 .
  • Macyk , W. and Kisch , H. 2001 . Photosensitization of crystalline and amorphous titanium dioxide by platinum(IV) chloride surface complexes . Chem. Eur. J. , 7 : 1862 – 1867 .
  • Barborini , E. , Kholmanov , I.N. , Piseri , P. , Ducati , C. , Bottani , C.E. and Milani , P. 2002 . Engineering the nanocrystalline structure of TiO2 films by aerodynamically filtered cluster deposition . Appl. Phys. Lett. , 81 : 3052 – 3054 .
  • Hong , J. , Cao , J. , Sun , J. , Li , H. , Chen , H. and Wang , M. 2003 . Electronic structure of titanium oxide nanotubules . Chem. Phys. Lett. , 380 : 366 – 371 .
  • Bavykin , D.V. , Milsom , E.V. , Marken , F. , Kim , D.H. , Marsh , D.H. , Riley , D.J. , Walsh , F.C. , El-Abiary , K.H. and Lapkin , A.A. 2005 . A novel cation-binding TiO2 nanotube substrate for electro- and bioelectro-catalysis . Electrochem. Commun. , 7 : 1050 – 1058 .
  • Mor , G.K. , Shankar , K. , Paulose , M. , Varghese , O.K. and Grimes , C.A. 2006 . Use of highly-ordered TiO2 nanotube arrays in dye-sensitized solar cells . Nano Lett. , 6 : 215 – 218 .
  • Liu , Z. , Zhang , X. , Nishimoto , S. , Jin , M. , Tryk , D.A. , Murakami , T. and Fujishima , A. 2007 . Anatase TiO2 nanoparticles on rutile TiO2 nanorods: a heterogeneous nanostructure via layer-by-layer assembly . Langmuir , 23 : 10916 – 10919 .
  • Daude , N. , Gout , C. and Jouanin , C. 1977 . Electronic band structure of titanium dioxide . Phys. Rev. B , 15 : 3229 – 3235 .
  • Burdett , J.K. 1985 . Electronic control of the geometry of rutile and related structures . Inorg. Chem. , 24 : 2244 – 2253 .
  • Silvi , B. , Fourati , N. , Nada , R. and Catlow , C.R.A. 1991 . Pseudopotential periodic Hartree–Fock study of rutile TiO2 . J. Phys. Chem. Solids , 52 : 1005 – 1009 .
  • Fahmi , A. , Minot , C. , Silvi , B. and Causa , M. 1993 . Theoretical analysis of the structures of titanium dioxide crystals . Phys. Rev. B , 47 : 11717 – 11724 .
  • Mo , S.-Di and Ching , W.Y. 1995 . Electronic and optical properties of three phases of titanium dioxide: rutile, anatase, and brookite . Phys. Rev. B , 51 : 13023 – 13032 .
  • Mikami , M. , Nakamura , S. , Kitao , O. , Arakowa , H. and Gonze , X. 2000 . First-principles study of titanium dioxide: rutile and anatase . Jpn. J. Appl. Phys. , 39 : L847 – L850 .
  • Muscat , J. , Swamy , V. and Harrison , N.M. 2002 . First-principles calculations of the phase stability of TiO2 . Phys. Rev. B , 65 : 224112-1 – 224112-15 .
  • Glassford , K.M. and Chelikowsky , J.R. 1992 . Structural and electronic properties of titanium dioxide . Phys. Rev. B , 46 : 1284 – 1288 .
  • Dewhurst , J.K. and Lowther , J.E. 1996 . High-pressure structural phases of titanium dioxide . Phys. Rev. B , 54 : R3673 – R3675 .
  • Zhang , Y. , Lin , W. , Li , Y. , Ding , K. and Li , J. 2005 . A theoretical study on the electronic structures of TiO2: effect of Hartree–Fock exchange . J. Phys. Chem. B , 109 : 19270 – 19277 .
  • Jeong , K.S. , Chang , Ch. , Sedlmayr , E. and Sulzle , D. 2000 . Electronic structure investigation of neutral titanium oxide molecules TixOy . J. Phys. B: At. Mol. Opt. Phys. , 33 : 3417 – 3430 .
  • Wu , J.M. and Chen , C.J. 1990 . Effect of powder characteristics on microstructures and dielectric properties of (Ba,Nb)-doped titania ceramics . J. Am. Ceram. Soc. , 73 : 420 – 424 .
  • Brown , W.D. and Grannenmann , W.W. 1978 . C-V characteristics of metal-titanium dioxide-silicon capacitors . Solid State Electron. , 21 : 837 – 846 .
  • Sawada , Y. and Taga , Y. 1984 . TiO2/(indium tin oxide) multilayer film; a transparent IR reflector . Thin Solid Films , 116 : L55 – L57 .
  • Siefering , K.L. and Griffin , G.L. 1990 . Growth kinetics of CVD TiO2: influence of carrier gas . J. Electrochem. Soc. , 137 : 1206 – 1208 .
  • Wakefield , G. and Stott , J. 2006 . Photostabilization of organic UV-absorbing and anti-oxidant cosmetic components in formulations containing micronized manganese-doped titanium oxide . J. Cosmet. Sci. , 57 : 385 – 395 .
  • Logothetis , E.M. and Kaiser , W.J. 1983 . TiO2 film oxygen sensor made by chemical vapor deposition from organometallics . Sens. Actuat. , 4 : 333 – 340 .
  • Nicoloso , B. 1990 . TiO2 and Bi2O3 thin film oxygen sensor materials . Ber. Bunsenges. Phys. Chem. , 94 : 731 – 737 .
  • Katayama , K. , Hasegawa , K. , Takahashi , Y. , Akiba , T. and Yanagida , H. 1990 . Humidity sensitivity of Nb2O5-doped TiO2 ceramics . Sens. Actuat. A , 24 : 55 – 60 .
  • Tang , H. , Prasad , K. , Sanjines , R. and Lévy , F. 1995 . TiO2 anatase thin films as gas sensors . Sens. Actuators B , 26 : 71 – 75 .
  • Ahu Akin , F. , Zreiqat , H. , Jordan , S. , Wijesundara , M.B.J. and Hanley , L. 2001 . Preparation and analysis of macroporous TiO2 films on Ti surfaces for bone-tissue implants . J. J. Biomed. Mater. Res. A , 57 : 588 – 596 .
  • Phillips , L.G. and Barbano , D.M. 1997 . The influence of fat substitutes based on protein and titanium dioxide on the sensory properties of lowfat milks . J. Dairy Sci. , 80 : 2726 – 2733 .
  • Rajeswar , K. 1985 . Materials aspects of photoelectrochemical energy-conversion . J. Appl. Electrochem. , 15 : 1 – 22 .
  • Mills , A. , Davies , H.R. and Worsley , D. 1993 . Water purification by semiconductor photocatalysis . Chem. Soc. Rev. , 22 : 417 – 425 .
  • Legrini , O. , Oliveros , E. and Braun , A.M. 1993 . Photochemical processes for water treatment . Chem. Rev. , 93 : 671 – 698 .
  • Heller , A. 1995 . Chemistry and applications of photocatalytic oxidation of thin organic films . Acc. Chem. Res. , 28 : 503 – 508 .
  • Hoffmann , M. , Martin , S. , Choi , W. and Bahnemann , D. 1995 . Environmental applications of semiconductor photocatalysis . Chem. Rev. , 95 : 69 – 86 .
  • Linsebigler , A.L. , Lu , G. and Yates , J.T. 1995 . Photocatalysis on TiO2 surfaces: principles, mechanisms, and selected results . Chem. Rev. , 95 : 735 – 758 .
  • Maness , P.-C. , Smolinski , S. , Blake , D.M. , Huang , Z. , Wolfrum , E.J. and Jacoby , W.A. 1999 . Bactericidal activity of photocatalytic TiO2 reaction: toward an understanding of its killing mechanism . Appl. Environ. Microbiol. , 65 : 4094 – 4098 .
  • Paz , Y. , Luo , Z. , Rabenberg , L. and Heller , A. 1995 . Photooxidative self-cleaning transparent titanium dioxide films on glass . J. Mater. Res. , 10 : 2842 – 2848 .
  • Poulios , I. , Spathis , P. , Grigoriadou , A. , Delidou , K. and Tsoumparis , P. 1999 . Protection of marbles against corrosion and microbial corrosion with TiO2 coatings . J. Environ. Sci. Health , 34 : 1455 – 1472 .
  • Cai , R. , Hashimoto , K. , Itoh , K. , Kubota , Y. and Fujishima , A. 1991 . Photokilling of malignant cells with ultrafine TiO2 powder . Bull. Chem. Soc. Jpn. , 64 : 1268 – 1273 .
  • Fujishima , A. , Cai , R. , Hashimoto , K. , Sakai , H. and Kubota , Y. 1994 . “ Photocatalytic purification and treatment of water and air ” . In Trace Metals and the Environment , Edited by: Ollis , D.F. and Al-Ekabi , H. 193 – 205 . New York : Elsevier .
  • Sakai , H. , Baba , R. , Hashimoto , K. , Kubota , Y. and Fujishima , A. 1995 . Selective killing of a single cancerous cell T24 with TiO2 semiconducting microelectrode under irradiation . Chem. Lett. , 24 : 185 – 186 .
  • Campbell , S.A. , Kim , H.-S. , Gilmer , D.C. , He , B. , Ma , T. and Gladfelter , W.L. 1999 . Titanium dioxide (TiO2)-based gate insulators, IBM . J. Res. Devlop. , 43 : 383 – 392 .
  • Matsumoto , Y. , Shono , T. , Hasegawa , T. , Fukumura , T. , Kawasaki , M. , Ahmet , P. , Chikyow , T. , Koshihara , S. and Koinuma , H. 2001 . Room temperature ferromagnetism in transparent transition metal-doped titanium dioxide . Science , 291 : 854 – 856 .
  • Diebold , U. 2003 . The surface science of titanium dioxide . Surf. Sci. Rep. , 48 : 53 – 229 .
  • Greenwood , N.N. and Earnshaw , A. 1997 . Chemistry of the Elements , 2nd ed. , Oxford : Butterworth-Heinemann .
  • Hadjiivanov , K.I. and Klissurski , D.G. 1996 . Surface chemistry of titania (anatase) and titania-supported catalysts . Chem. Soc. Rev. , 25 : 61 – 65 .
  • O'Regan , B. and Grätzel , M. 1991 . A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films . Nature , 353 : 737 – 740 .
  • Hagfelt , A. and Grätzel , M. 1995 . Light-induced redox reactions in nanocrystalline systems . Chem. Rev. , 95 : 49 – 68 .
  • Freund , H.J. 1999 . Oxide surfaces . Faraday Discuss. , 114 : 1 – 31 .
  • Herman , G.S. , Sievers , M.R. and Gao , Y. 2000 . Structure determination of the two-domain (1 × 4) anatase TiO2(001) Surface . Phys. Rev. Lett. , 84 : 3354 – 3357 .
  • Hengerer , R. , Bolliger , P. , Erbudak , M. and Grätzel , M. 2000 . Structure and stability of the anatase TiO2 (101) and (001) surfaces . Surf. Sci. , 400 : 162 – 169 .
  • Ziółkowski , J. 1989 . New method of calculation of the surface enthalpy of solids . Surf. Sci. , 209 : 536 – 561 .
  • Piechota , J. and Suffczyński , M. 1993 . Electronic structure of the CoO molecule . Phys. Rev. A , 48 : 2679 – 2685 .
  • Piechota , J. and Suffczyński , M. 1997 . Density functional study of the diatomic first row transition metal oxides . Z. Phys. Chem. , 200 : 39 – 49 .
  • Łodziana , Z. and Piechota , J. 2006 . Ab initio thermodynamic properties of point defects and O-vacancy diffusion in Mg spinels . Phys. Rev. B , 74 : 184117
  • Wróbel , J. and Piechota , J. 2007 . Structural properties of ZnO polymorphs . Phys. Stat. Sol. B , 244 : 4688 – 4690 . Erratum: Phys. Stat. Sol. B 244 (2007)
  • Wróbel , J. and Piechota , J. 2008 . On the structural stability of ZnO phases . Solid State Commun. , 146 : 324 – 329 .
  • Kresse , G. and Furthmüller , J. 1996 . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set . Phys. Rev. B , 54 : 11169 – 11186 .
  • Blöchl , P.E. 1994 . Projector augmented-wave method . Phys. Rev. B , 50 : 17953 – 17979 .
  • Kresse , G. and Joubert , J. 1999 . From ultrasoft pseudopotentials to the projector augmented-wave method . Phys. Rev. B , 59 : 1758 – 1775 .
  • Perdew , J.P. , Burke , K. and Ernzerhof , M. 1996 . Generalized gradient approximation made simple . Phys. Rev. Lett. , 77 : 3865 – 3868 .
  • Monkhorst , H.J. and Pack , J.D. 1976 . Special points for Brillouin-zone integrations . Phys. Rev. B , 13 : 5188 – 5192 .
  • Methfessel , M. and Paxton , A.T. 1989 . High-precision sampling for Brillouin-zone integration in metals . Phys. Rev. B , 40 : 3616 – 3621 .
  • Blöchl , P.E. , Jepsen , O. and Andersen , O.K. 1994 . Improved tetrahedron method for Brillouin-zone integrations . Phys. Rev. B , 49 : 16223 – 16233 .
  • Lazzeri , M. , Vittadini , A. and Selloni , A. 2001 . Structure and energetics of stoichiometric TiO2 anatase surfaces . Phys. Rev. B , 63 : 155409-1 – 155409-9 .
  • Wang , Ch.M. and Mallouk , T.E. 1990 . Photoelectrochemistry and interfacial energetics of titanium dioxide photoelectrodes in fluoride-containing solutions . J. Phys. Chem. , 94 : 423 – 428 .
  • Wang , Ch.M. and Mallouk , T.E. 1990 . Wide-range tuning of the titanium dioxide flat-band potential by adsorption of fluoride and hydrofluoric acid . J. Phys. Chem. , 94 : 4276 – 4280 .

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