Ab initio study of phase stability in doped TiO2

Computational Mechanics

Volumn 50, Issue 2, 2012, Pages 185-194

  Hanaor, Dorian A H ^a   Assadi, Mohammed H N ^a   Li, Sean ^a   Yu, Aibing ^a   Sorrell, Charles C ^a  

^a UNIVERSITY OF NEW SOUTH WALES   (Australia)

Author keywords

Density functional theory; Photocatalysis; Solar energy; Titanium dioxide

Indexed keywords

ALUMINUM; CALCULATIONS; COMPUTATION THEORY; DOPING (ADDITIVES); LOCAL DENSITY APPROXIMATION; OXIDE MINERALS; PHOTOCATALYSIS; QUANTUM CHEMISTRY; SOLAR ENERGY; TITANIUM DIOXIDE;

AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); CHARGE COMPENSATION; COMPUTATIONAL ANALYSIS; FORMATION ENERGIES; INTERSTITIAL POSITIONS; LATTICE POSITIONS; PRISTINE MATERIALS; RELATIVE STABILITIES;

DENSITY FUNCTIONAL THEORY;

EID: 84865203086     PISSN: 01787675     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00466-012-0728-4     Document Type: Article

References (95)

1. 2 particles J Chem Soc Faraday Trans 94 3705 3709 10.1039/a806398b
2. A Fujishima K Honda 1972 Electrochemical photolysis of water at a semiconductor electrode Nature 238 37 38 10.1038/238037a0
3. 2 for hydrogen production Renew Sustain Energy Rev 11 401 425 10.1016/j.rser.2005.01.009
4. A Fujishima TN Rao DA Tryk 2000 Titanium dioxide photocatalysis J Photochem Photobiol C Photochem Rev 1 1 21 10.1016/S1389-5567(00)00002-2
5. 2 powder films for the photocatalytic degradation of organic contaminants in water Appl Catal B Environ 47 73 84 10.1016/j.apcatb.2003.04.002
6. 2 powder for the treatment of polluted water Appl Catal B Environ 17 25 36 10.1016/S0926-3373(97)00101-X
7. J Hur Y Koh 2002 Bactericidal activity and water purification of immobilized TiO 2 photocatalyst in bean sprout cultivation Biotechnol Lett 24 23 25 10.1023/A:1013849014715
8. A Mills RH Davies D Worsley 1993 Water purification by semiconductor photocatalysis Chem Soc Rev 22 417 434 10.1039/cs9932200417
9. 2 sputtered coatings on plastics for self-cleaning applications Mater Sci Eng B 138 144 150 10.1016/j.mseb.2005.08. 130
10. A Mills S Hodgen SK Lee 2004 Self-cleaning titania films: an overview of direct, lateral and remote photo-oxidation processes Res Chem Intermed 31 295 308 10.1163/1568567053956644
11. IP Parkin RG Palgrave 2005 Self-cleaning coatings J Mater Chem 15 1689 1695 10.1039/b412803f
12. Y Paz A Heller 1997 Photo-oxidatively self-cleaning transparent titanium dioxide films on soda lime glass: the deleterious effect of sodium contamination and its prevention J Mater Res 12 2759 10.1557/JMR.1997.0367
13. 2/CuO dual layers on Escherichia coli and bacteriophage T4 Appl Microbiol Biotechnol 79 127 133 10.1007/s00253-008-1411-8
14. 2 films on viruses and bacteria Plasma Process Polym 4 S397 S401 10.1002/ppap.200731007
15. D Mitoraj A Janczyk M Strus H Kisch G Stochel PB Heczko W Macyk 2007 Visible light inactivation of bacteria and fungi by modified titanium dioxide Photochem Photobiol Sci 6 642 648 10.1039/b617043a
16. AV Barzykin M Tachiya 2002 Mechanism of charge recombination in dye-sensitized nanocrystalline semiconductors: random flight model J Phys Chem B 106 4356 4363 10.1021/jp012957+
17. M Gratzel 2005 Solar energy conversion by dye-sensitized photovoltaic cells Inorg Chem 44 6841 6851 10.1021/ic0508371
18. 2 solar cells J Phys Chem B 101 2576 2582 10.1021/jp962377q
19. 2 films Nature 353 737 739 10.1038/353737a0
20. M Anpo M Che 1999 Applications of photoluminescence techniques to the characterization of solid surfaces in relation to adsorption, catalysis, and photocatalysis Adv Catalysis 44 119 257 10.1016/S0360-0564(08)60513-1
21. 2 multilayer film with photo-catalytic activity Chem Phys Lett 369 225 231 10.1016/S0009-2614(02)02009- 2
22. M Anpo 1997 Photocatalysis on titanium oxide catalysts: approaches in achieving highly efficient reactions and realizing the use of visible light Catal Surv Japan 1 169 179 10.1023/A:1019024913274
23. 2 interface: the role of migrating OH radicals J Phys Chem B 106 11818 11822 10.1021/jp026617f
24. SK Lee S McIntyre A Mills 2004 Visible illustration of the direct, lateral and remote photo catalytic destruction of soot by titania J Photochem Photobiol A 162 203 206 10.1016/j.nainr.2003.07.002
25. N Daude C Gout C Jouanin 1977 Electronic band structure of titanium dioxide Phys Rev B 15 3229 3235 10.1103/PhysRevB.15.3229
26. K Madhusudan Reddy SV Manorama A Ramachandra Reddy 2003 Bandgap studies on anatase titanium dioxide nanoparticles Mater Chem Phys 78 239 245 10.1016/S0254-0584(02)00343-7
27. T Morikawa R Asahi T Ohwaki K Aoki Y Taga 2001 Band-gap narrowing of titanium dioxide by nitrogen doping Jpn J Appl Phys Part 2 Lett 40 561 563 10.1143/JJAP.40.L561
28. A Sclafani JM Herrmann 1996 Comparison of the photoelectronic and photocatalytic activities of various anatase and rutile forms of titania J Phys Chem 100 13655 13661 10.1021/jp9533584
29. D Hanaor CC Sorrell 2011 Review of the anatase to rutile phase transformation J Mater Sci 46 855 874 10.1007/s10853-010-5113-0
30. M Gopal WJ Moberly Chan LC De Jonghe 1997 Room temperature synthesis of crystalline metal oxides J Mater Sci 32 6001 6008 10.1023/A:1018671212890
31. 2 nanocrystalline mixtures obtained by heat treatment of homogeneously precipitated anatase Appl Catal B: Environ 58 193 202 10.1016/j.apcatb.2004.06.019
32. D Hanaor G Triani CC Sorrell 2011 Morphology and photocatalytic activity of highly oriented mixed phase titanium dioxide thin films Surf Coat Technol 205 3658 3664 10.1016/j.surfcoat.2011.01.007
33. 2 using EPR J Phys Chem B 107 4545 4549 10.1021/jp0273934
34. 2 particles and their roles in photocatalytic reactions New J Chem 26 1167 1170 10.1039/b202140d
35. 2 particles in photocatalytic oxidation of naphtalene Appl Catal A 244 383 391 10.1016/S0926-860X(02)00610-5
36. 2 by the control of phase composition and particle morphology: a systematic approach J Am Chem Soc 129 3564 3575 10.1021/ja067050+
37. H Kominami Y Ishii M Kohno S Konishi Y Kera B Ohtani 2003 Nanocrystalline brookite-type titanium (IV) oxide photocatalysts prepared by a solvothermal method: correlation between their physical properties and photocatalytic activities Catal Lett 91 41 47 10.1023/B:CATL.0000006316.45620.30
38. 2 for redox reaction in aqueous propan-2-ol and/or silver sulfate solution Chem Phys Lett 120 292 294 10.1016/0009-2614(85)87060-3
39. Y Hu HL Tsai CL Huang 2003 Effect of brookite phase on the anatase-rutile transition in titania nanoparticles J Eur Ceram Soc 23 691 696 10.1016/S0955-2219(02)00194-2
40. 2 J Phys Condens Matter 18 421 434 10.1088/0953-8984/18/2/006
41. D Hanaor M Michelazzi J Chenu C Leonelli CC Sorrell 2011 The effects of firing conditions on the properties of electrophoretically deposited titanium dioxide films on graphite substrates J Eur Ceram Soc 31 2877 2885 10.1016/j.jeurceramsoc.2011.07.007
42. G Liu L Wang HG Yang HM Cheng GQM Lu 2009 Titania-based photocatalysts-crystal growth, doping and heterostructuring J Mater Chem 20 831 843 10.1039/b909930a
43. A Kudo Y Miseki 2008 Heterogeneous photocatalyst materials for water splitting Chem Soc Rev 38 253 278 10.1039/b800489g
44. A Burns W Li C Baker SI Shah 2002 Sol-gel synthesis and characterization of neodymium-ion doped nanostructured titania thin films Mater Res Soc Symp Proc 703 5.2.1 5.2.6
45. 2 rutile and anatase Phys Rev Lett 96 26103 10.1103/PhysRevLett.96.026103
46. 2 photocatalysts Appl Surf Sci 253 4390 4395 10.1016/j.apsusc.2006. 09.049
47. 2 in phenol photocatalytic oxidation Langmuir 19 3151 3156 10.1021/la0264670
48. 2 with lower band gap showing high photocatalytic activity Langmuir 20 2900 2907 10.1021/la035777v
49. 2 narrowed by anion-and cation-doping of titanium dioxide in second-generation photocatalysts? J Phys Chem B 110 24287 24293 10.1021/jp065659r
50. T Umebayashi T Yamaki H Itoh K Asai 2002 Band gap narrowing of titanium dioxide by sulfur doping Appl Phys Lett 81 454 10.1063/1.1493647
51. KV Baiju CP Sibu K Rajesh PK Pillai P Mukundan KGK Warrier W Wunderlich 2005 An aqueous sol-gel route to synthesize nanosized lanthana-doped titania having an increased anatase phase stability for photocatalytic application Mater Chem Phys 90 123 127 10.1016/j.matchemphys.2004.10.024
52. D Kim T Kim K Hong 1999 Low-firing of CuO-doped anatase Mater Res Bull 34 771 781 10.1016/S0025-5408(99)00071-9
53. J Kim KC Song S Foncillas S Pratsinis 2001 Dopants for synthesis of stable bimodally porous titanis J Eur Ceram Soc 21 2863 2872 10.1016/S0955-2219(01)00222-9
54. DJ Reidy JD Holmes C Nagle MA Morris 2005 A highly thermally stable anatase phase prepared by doping with zirconia and silica coupled to a mesoporous type synthesis technique J Mater Chem 15 34 3494 3500 10.1039/b503395k
55. 2 film as an active photocatalyst Appl Catal A 314 1 40 46 10.1016/j.apcata.2006.07.029
56. KJD Mackenzie 1975 Calcination of titania V: kinetics and mechanism of the anatase-rutile transformation in the presence of additives Transac J Br Ceram Soc 74 77 84
57. RD Shannon JA Pask 1965 Kinetics of the anatase-rutile transformation J Am Ceram Soc 48 391 398 10.1111/j.1151-2916.1965.tb14774.x
58. W Kohn LJ Sham 1965 Self-consistent equations including exchange and correlation effects Phys Rev 140 4A 1133 1138 189732 10.1103/PhysRev.140.A1133
59. SF Sousa PA Fernandes MJ Ramos 2007 General performance of density functionals J Phys Chem A 111 10439 10452 10.1021/jp0734474
60. Parr RG, Yang W (1994) Density-functional theory of atoms and molecules. Oxford University Press, New York, USA
61. B Delley 1990 An all-electron numerical method for solving the local density functional for polyatomic molecules J Chem Phys 92 508 517 10.1063/1.458452
62. B Delley 2000 From molecules to solids with the DMol(3) approach J Chem Phys 113 7756 7764 10.1063/1.1316015
63. JP Perdew Y Wang 1992 Accurate and simple analytic representation of the electron gas correlation energy Phys Rev B 45 13244 13249 10.1103/PhysRevB.45. 13244
64. AD Becke 1993 Density-functional thermochemistry III. The role of exact exchange J Chem Phys 98 5648 5652 10.1063/1.464913
65. F Bloch 1929 Über die quantenmechanik der elektronen in kristallgittern Z für Physik A Hadrons Nuclei 52 555 600
66. HJ Monkhorst JD Pack 1976 Special points for Brillouin-zone integrations Phys Rev B 13 5188 5192 418801 10.1103/PhysRevB.13.5188
67. Z Zhu N Shima M Tsukada 1989 Electronic states of Si (100) reconstructed surfaces Phys Rev B 40 11868 10.1103/PhysRevB.40.11868
68. D Shanno P Kettler 1970 Optimal conditioning of quasi-Newton methods Math Comput 24 657 664 274030 10.1090/S0025-5718-1970-0274030-6
69. NDM Hine M Robinson PD Haynes CK Skylaris MC Payne AA Mostofi 2011 Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals Phys Rev B 83 195102 10.1103/PhysRevB.83.195102
70. N Godbout DR Salahub J Andzelm E Wimmer 1992 Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation Can J Chem 70 560 571 10.1139/v92-079
71. LA Curtiss JE Carpenter K Raghavachari JA Pople 1992 Validity of additivity approxiamations in Gaussian theory J Chem Phys 96 9030 9034 10.1063/1.462261
72. DT Cromer K Herrington 1955 The structures of anatase and rutile J Am Chem Soc 77 4708 4709 10.1021/ja01623a004
73. 2 Phys Rev B 73 12 125205 10.1103/PhysRevB.73.125205
74. 2 anatase and rutile: analysis of phase stability Am Mineral 94 236 10.2138/am.2009.3050
75. H Zhang JF Banfield 1998 Thermodynamic analysis of phase stability of nanocrystalline titania J Mater Chem 8 2073 2076 10.1039/a802619j
76. CG Vande Walle J Neugebauer 2004 First-principles calculations for defects and impurities: applications to III-nitrides J Appl Phys 95 3851 3879 10.1063/1.1682673
77. A Janotti CG Vande Walle 2006 Hydrogen multicentre bonds Nat Mater 6 44 47 10.1038/nmat1795
78. 2 Phys Rev B 65 224112-1 224112-16
79. Stull DR, Prophet H (1971) JANAF thermochemical tables. NBS STP No 37, Washington DC, p 1141
80. A Navrotsky OJ Kleppa 1967 Enthalpy of the anatase-rutile transformation J Am Ceram Soc 50 626 10.1111/j.1151-2916.1967.tb15013.x
81. MK Akhtar SE Pratsinis SVR Mastrangelo 1992 Dopants in vapor-phase synthesis of titania powders J Am Ceram Soc 75 3408 3416 10.1111/j.1151-2916. 1992.tb04442.x
82. 2 thin films Thin Solid Films 342 35 41 10.1016/S0040-6090(98)01160-2
83. K Okada N Yamamoto Y Kameshima A Yasumori 2001 Effect of silica additive on the anatse to rutile phase transition J Am Ceram Soc 84 1591 1596 10.1111/j.1151-2916.2001.tb00882.x
84. DJ Reidy JD Holmes MA Morris 2006 Preparation of a highly thermally stable titania anatase phase by addition of mixed zirconia and silica dopants Ceram Int 32 235 239 10.1016/j.ceramint.2005.02.009
85. YH Zhang A Reller 2002 Phase transformation and grain growth of doped nanosized titania Mater Sci Eng C 19 323 326 10.1016/S0928-4931(01)00409-X
86. 2 mixed additives on the anatase-rutile phase transformation Mater Lett 36 320 324 10.1016/S0167-577X(98)00042-1
87. S Vargas R Arroyo E Haro R Rodriguez 1999 Effect of cationic dopants on the phase transition temperature of titania prepared by the sol-gel method J Mater Res 14 3932 3937 10.1557/JMR.1999.0532
88. R Janes LJ Knightley CJ Harding 2004 Structural and spectroscopic studeis of iron (iii) doped titania powders Dyes Pigments 62 199 212 10.1016/j.dyepig.2003.12.003
89. Y Iida S Ozaki 1961 Grain growth and phase transformation of titanium oxide during calcination J Am Ceram Soc 44 120 127 10.1111/j.1151-2916.1961. tb13725.x
90. KJD MacKenzie 1975 Calcination of titania IV. Effect of additives on the anatase-rutile transformation Transac J Br Ceram Soc 74 29 34
91. ZL Wang JS Yin WD Mo ZJ Zhangs 1997 In-situ analysis of valence conversion in transition metal oxides using electron energy-loss spectroscopy J Phys Chem B 101 6793 6798 10.1021/jp971593b
92. EF Heald CW Weiss 1972 Kinetics and mechanism of the anatase/rutile transformation as catalyzed by ferric oxide and reducing conditions Am Mineral 57 10 23
93. 3 J Mater Sci 33 1571 1578 10.1023/A:1017515804370
94. 2 O-i-PrOH system J Mater Sci 23 2259 2266 10.1007/BF01115798
95. 2 powders Chem Mater 14 3808 3816 10.1021/cm020027c