Effect of Fe concentration on Fe-doped anatase TiO2 from GGA + U calculations

International Journal of Photoenergy

Volumn 2012, Issue , 2012, Pages

  Wu, Hsuan Chung ^a   Li, Sheng Hong ^a   Lin, Syuan Wei ^a  

^a MING CHI UNIVERSITY OF TECHNOLOGY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CRYSTAL IMPURITIES; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; IRON; PHOTOCATALYSIS; TITANIUM; TITANIUM DIOXIDE;

ANATASE TIO 2; CONCENTRATION OF FE; CRYSTALS STRUCTURES; DENSITY-FUNCTIONAL-THEORY; FE-DOPED; FIRST PRINCIPLE CALCULATIONS; GGA + U; HUBBARD; PHOTO-CATALYTIC; PHOTOCATALYTIC ACTIVITIES;

ENERGY GAP;

EID: 84864940978     PISSN: 1110662X     EISSN: 1687529X     Source Type: Journal    
DOI: 10.1155/2012/823498     Document Type: Article

References (33)

1. Fujishima A., Honda K., Electrochemical photolysis of water at a semiconductor electrode Nature 1972 238 5358 37 38
2. Tsuyumoto I., Nawa K., Thermochromism of vanadium-titanium oxide prepared from peroxovanadate and peroxotitanate Journal of Materials Science 2008 43 3 985 988
3. Du Y. K., Gan Y. Q., Yang P., Zhao F., Hua N. P., Jiang L., Improvement in the heat-induced hydrophilicity of TiO 2 thin films by doping Mo(VI) ions Thin Solid Films 2005 491 1-2 133 136 (Pubitemid 41344854)
4. Yamashita H., Harada M., Misaka J., Takeuchi M., Neppolian B., Anpo M., Photocatalytic degradation of organic compounds diluted in water using visible light-responsive metal ion-implanted TiO 2 catalysts: Fe ion-implanted TiO 2 Catalysis Today 2003 84 3-4 191 196
5. Zhu S., Shi T., Liu W., Wei S., Xie Y., Fan C., Li Y., Direct determination of local structure around Fe in anatase TiO 2 Physica B 2007 396 1-2 177 180 (Pubitemid 46817995)
6. Naeem K., Ouyang F., Preparation of Fe 3+ -doped TiO 2 nanoparticles and its photocatalytic activity under UV light Physica B 2010 405 1 221 226
7. Subramanian M., Vijayalakshmi S., Venkataraj S., Jayavel R., Effect of cobalt doping on the structural and optical properties of TiO 2 films prepared by sol-gel process Thin Solid Films 2008 516 12 3776 3782 (Pubitemid 351381114)
8. Sarkar D., Ghosh C. K., Maiti U. N., Chattopadhyay K. K., Effect of spin polarization on the optical properties of Co-doped TiO 2 thin films Physica B 2011 406 8 1429 1435
9. Wenbin X., Shurong D., Demiao W., Gaochao R., Investigation of microstructure evolution in Pt-doped TiO 2 thin films deposited by rf magnetron sputtering Physica B 2008 403 17 2698 2701
10. Zhou M., Zhang J., Cheng B., Yu H., Enhancement of visible-light photocatalytic activity of mesoporous Au-TiO 2 nanocomposites by surface plasmon resonance International Journal of Photoenergy 2012 2012 10
11. Fu H., Shang G., Yang S., Xu T., Mechanistic study of visible-light-induced photodegradation of 4-chlorophenol by TiO 2-x N x (0.021 x 0.049) with low nitrogen concentration International Journal of Photoenergy 2012 2012 9
12. Qian J., Cui G., Jing M., Wang Y., Zhang M., Yang J., Hydrothermal synthesis of nitrogen-doped titanium dioxide and evaluation of its visible light photocatalytic activity International Journal of Photoenergy 2012 2012 6
13. Dozzi M. V., Livraghi S., Giamello E., Selli E., Photocatalytic activity of S- and F-doped TiO 2 in formic acid mineralization Photochemical Photobiological Sciences 2011 10 3 343 349
14. Lv Y., Yu L., Huang H., Liu H., Feng Y., Preparation, characterization of P-doped TiO 2 nanoparticles and their excellent photocatalystic properties under the solar light irradiation Journal of Alloys and Compounds 2009 488 1 314 319
15. Umebayashi T., Yamaki T., Itoh H., Asai K., Band gap narrowing of titanium dioxide by sulfur doping Applied Physics Letters 2002 81 3 454 456
16. Zhou M., Yu J., Cheng B., Effects of Fe-doping on the photocatalytic activity of mesoporous TiO 2 powders prepared by an ultrasonic method Journal of Hazardous Materials 2006 137 3 1838 1847 (Pubitemid 44462723)
17. Zhang J., Wu Y., Xing M., Leghari S. A. K., Sajjad S., Development of modified N doped TiO 2 photocatalyst with metals, nonmetals and metal oxides Energy and Environmental Science 2010 3 6 715 726
18. Zhang Y., Shen Y., Gu F., Wu M., Xie Y., Zhang J., Influence of Fe ions in characteristics and optical properties of mesoporous titanium oxide thin films Applied Surface Science 2009 256 1 85 89
19. Wang M. C., Lin H. J., Yang T. S., Characteristics and optical properties of iron ion (Fe 3+)-doped titanium oxide thin films prepared by a sol-gel spin coating Journal of Alloys and Compounds 2009 473 1-2 394 400
20. Weng W., Ma M., Du P., Zhao G., Shen G., Wang J., Han G., Superhydrophilic Fe doped titanium dioxide thin films prepared by a spray pyrolysis deposition Surface and Coatings Technology 2005 198 13 340 344 (Pubitemid 40854707)
21. Naceur J. B., Mechiakh R., Bousbih F., Chtourou R., Influences of the iron ion (Fe 3+)-doping on structural and optical properties of nanocrystalline TiO 2 thin films prepared by sol-gel spin coating Applied Surface Science 2011 257 24 10699 10703
22. Yalin Y., Kili M., inar Z., Fe +3 -doped TiO 2: a combined experimental and computational approach to the evaluation of visible light activity Applied Catalysis B 2010 99 3-4 469 477
23. Hou X., Huang M., Wu X., Liu A., First-principles calculations on implanted TiO 2 by 3d transition metal ions Science in China, Series G 2009 52 6 838 842
24. Su Y., Xiao Y., Li Y., Du Y., Zhang Y., Preparation, photocatalytic performance and electronic structures of visible-light-driven Fe-N-codoped TiO 2 nanoparticles Materials Chemistry and Physics 2011 126 3 761 768
25. Jia L., Wu C., Han S., Yao N., Li Y., Li Z., Chi B., Pu J., Jian L., Theoretical study on the electronic and optical properties of (N, Fe)-codoped anatase TiO 2 photocatalyst Journal of Alloys and Compounds 2011 509 20 6067 6071
26. Segall M. D., Lindan P. J. D., Probert M. J., Pickard C. J., Hasnip P. J., Clark S. J., Payne M. C., First-principles simulation: ideas, illustrations and the CASTEP code Journal of Physics Condensed Matter 2002 14 11 2717 2744 (Pubitemid 34288361)
27. Vanderbilt D., Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Physical Review B 1990 41 11 7892 7895
28. Monkhorst H. J., Pack J. D., Special points for Brillouin-zone integrations Physical Review B 1976 13 12 5188 5192
29. Wu Z., Cohen R. E., More accurate generalized gradient approximation for solids Physical Review B 2006 73 23 6
30. Dudarev S. L., Botton G. A., Savrasov S. Y., Humphreys C. J., Sutton A. P., Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study Physical Review B 1998 57 3 1505 1509 (Pubitemid 128476772)
31. Shao G., Red shift in manganese- and iron-doped TiO 2: a DFT+U analysis Journal of Physical Chemistry C 2009 113 16 6800 6808
32. Burdett J. K., Hughbanks T., Miller G. J., Richardson J. W., Smith J. V., Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K Journal of the American Chemical Society 1987 109 12 3639 3646
33. Adn C., Bahamonde A., Fernndez-García M., Martínez-Arias A., Structure and activity of nanosized iron-doped anatase TiO 2 catalysts for phenol photocatalytic degradation Applied Catalysis B 2007 72 1-2 11 17 (Pubitemid 46227944)