Role of Pr on the semiconductor properties of nanotitania. An experimental and first-principles investigation

Journal of Physical Chemistry C

Volumn 116, Issue 43, 2012, Pages 23083-23093

  Spadavecchia, Francesca ^a   Cappelletti, Giuseppe ^a   Ardizzone, Silvia ^a   Ceotto, Michele ^a   Azzola, Matteo Simone ^a   Presti, Leonardo Lo ^a,b   Cerrato, Giuseppina ^c   Falciola, Luigi ^a  

^a UNIVERSITY OF MILAN   (Italy)

^b CNR   (Italy)

^c UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION DESORPTION ISOTHERMS; CRYSTAL SIZE; DFT CALCULATION; DOPED TITANIA; EDX ANALYSIS; FIRST-PRINCIPLES INVESTIGATIONS; HIGH CRYSTALLINITY; MOLAR RATIO; NANO-STRUCTURED; NANO-TITANIA; ORBITALS; PHOTO-VOLTAGE; PHOTOCATALYTIC MATERIALS; PHOTOELECTROCHEMICAL CHARACTERIZATION; PHOTOGENERATED ELECTRONS; PLANE WAVE; PORE VOLUME; SEMICONDUCTOR PROPERTIES; SOL-GEL SYNTHESIS; SURFACE AREA; TIO; TITANIA; UV-VIS SPECTROSCOPY; VISIBLE REGION;

CALCULATIONS; CHEMICAL SENSORS; DENSITY FUNCTIONAL THEORY; PHOTOEXCITATION; PRASEODYMIUM; SEMICONDUCTOR DOPING; TRANSMISSION ELECTRON MICROSCOPY; ULTRAVIOLET VISIBLE SPECTROSCOPY; X RAY POWDER DIFFRACTION;

TITANIUM DIOXIDE;

EID: 84868112112     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp307303n     Document Type: Article

References (90)

1. Emeline, A. V.; Kuznetsov, V. N.; Rybchuk, V. K.; Serpone, N. Int. J. Photoenergy 2008, 2008, 1-19
2. Ardizzone, S.; Cappelletti, G.; Meroni, D.; Spadavecchia, F. Chem. Commun. 2011, 47, 2640-2642
3. Colombo, A.; Cappelletti, G.; Ardizzone, S.; Biraghi, I.; Bianchi, C. L.; Meroni, D.; Pirola, C.; Spadavecchia, F. Environ. Chem. Lett. 2012, 10, 55-60
4. Chen, X.; Mao, S. S. Chem. Rev. 2007, 107, 2891-2959
5. Huang, S. Y.; Schlichthoerl, G.; Nozik, A. J.; Graetzel, M.; Halme, J.; Boschloo, G.; Hagfeldt, A.; Lund, P. J. Phys. Chem. C 2008, 112, 5623-5637
6. Unger, E. L.; Ripaud, E.; Leriche, P.; Cravino, A.; Roncali, J.; Johansson, E. M. J.; Hagfeldt, A.; Boschloo, G. J. Phys. Chem. C 2010, 114, 11659-11664
7. Shim, Y.-S.; Moon, H. G.; Kim, D. H; Jang, H. W.; Kang, C.-Y.; Yoon, Y.-S. Sens. Actuators, B 2011, 160, 357-363
8. Zhang, Z.; Lu, D.-F.; Qi, Z.-M. J. Phys. Chem. C 2012, 116, 3342-3348
9. Matsumoto, Y.; Murakami, M.; Hasegawa, T.; Fukumura, T.; Kawasaki, M.; Ahmet, P.; Nakajima, K.; Chikyow, T.; Koinuma, H. Appl. Surf. Sci. 2002, 189, 344-348
10. Hong, N. H.; Sakai, J.; Hassini, A. Appl. Phys. Lett. 2004, 84, 2602-2604
11. Choi, W.; Termin, A.; Hoffmann, M. R. J. Phys. Chem. 1994, 98, 13669-13679
12. Su, Y. L.; Zhang, X. W.; Zhou, M. H.; Han, S.; Lei, L. C. J. Photochem. Photobiol., A 2008, 194, 152-160
13. Gai, Y. Q.; Li, J. B.; Li, S. S; Xia, J. B.; Wei, S. H. Phys. Rev. Lett. 2009, 102, 036402-036404
14. Liang, C.; Liu, C.; Li, F.; Wu, F. Chem. Eng. J. 2009, 147, 219-225
15. Yang, J.; Dai, J.; Li, J. Appl. Surf. Sci. 2011, 257, 8965-8973
16. Bingham, S.; Daoud, W. A. J. Mater. Chem. 2011, 21, 2041-2050
17. Sibu, C. P.; Kumar, S. R.; Mukundan, P.; Warrier, K. G. K. Chem. Mater. 2002, 14, 2876-2881
18. Zhang, H. X.; Xu, Y. X.; Wang, Y. G. J. Solid State Chem. 2004, 177, 3490-3498
19. Li, F. B.; Li, X. Z.; Ng, K. H. Ind. Eng. Chem. Res. 2006, 45, 1-7
20. Parida, K. M.; Sahu, N. J. Mol. Catal. A: Chem. 2008, 287, 151-158
21. Li, J. H.; Yang, X.; Yu, X. D.; Xu, L. L.; Kang, W. L.; Yan, W. H.; Gao, H. F.; Liu, Z. H.; Guo, Y. H. Appl. Surf. Sci. 2009, 255, 3731-3738
22. Wang, Y.; Cheng, H.; Zhang, L.; Hao, Y.; Ma, J.; Xu, B.; Li, W. J. Mol. Catal. A: Chem. 2000, 151, 205-216
23. Xu, A.-W.; Gao, Y.; Liu, H.-Q. J. Catal. 2002, 207, 151-157
24. Da Silva, J. L. F.; Ganduglia-Pirovano, M. V.; Sauer, J.; Bayer, V.; Kresse, G. Phys. Rev. B 2007, 75, 045121/1-045121/10
25. Chen, W.; Yuan, P.; Zhang, S.; Sun, Q.; Liang, E.; Jia, Y. Physica B 2012, 407, 1038-1043
26. Ceotto, M.; Lo Presti, L.; Cappelletti, G.; Meroni, D.; Spadavecchia, F.; Zecca, R.; Leoni, M.; Scardi, P.; Bianchi, C. L.; Ardizzone, S. J. Phys. Chem. C 2012, 116, 1764-1771
27. Larson, A. C.; Von Dreele, R. B. General Structural Analysis System (GSAS), Los Alamos National Laboratory Report, LAUR 86, 2004.
28. Toby, B. H. J. Appl. Crystallogr. 2001, 34, 210-213
29. Pitschke, W.; Hermann, H.; Mattern, N. Powder Diffr. 1993, 8, 74-83
30. Thompson, P.; Cox, D. E.; Hastings, J. B. J. Appl. Crist. 1987, 20, 79-83
31. Bunge, H.-J. Texture Analysis in Materials Science; Butterworth- Heinemann: Oxford, U.K., 1983.
32. Von Dreele, B. J. Appl. Crystallogr. 1997, 30, 517-525
33. Fernandez-Gonzalez, R.; Julian-Lopez, B.; Purificacion Escribano, E. C. J. Mater. Chem. 2011, 21, 497-504
34. Hagfeldt, A.; Lindström, H.; Södergren, S.; Linquist, S.-E. J. Elecroanal. Chem. 1995, 381, 39-46
35. Roy, A. M.; De, G. C.; Sasmal, N.; Bhattacharyya, S. S. Int. J. Hydrogen Energy 1995, 20, 627-630
36. Spadavecchia, F.; Cappelletti, G.; Ardizzone, S.; Ceotto, M.; Falciola, L. J. Phys. Chem. C 2011, 115, 6381-6391
37. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. B 1996, 54, 16533-16539
38. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864-B871
39. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138
40. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249
41. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
42. Bhöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
43. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
44. Kresse, G.; Hafner, J. J. Phys. Rev. B 1993, 47, 558-561
45. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
46. Harris, J. Phys. Rev. B 1985, 31, 1770-1779
47. Foulkes, W. M. C.; Haydock, T. Phys. Rev. B 1989, 39, 12520-12536
48. Teter, M. P.; Payne, M. C.; Allan, D. C. Phys. Rev. B 1989, 40, 12255-12263
49. Bylander, D. M.; Kleinman, L.; Lee, S. Phys Rev. B 1990, 42, 1394-1403
50. Davidson, E. R. In Methods in Computational Molecular Physics; Dierksen, G. H. F., Ed.; NATO Advanced Study Institute, Series C; Plenum: New York, 1983; Vol. 113, p 95.
51. Dudarev, S. L.; Botton, C. A.; Savarsov, S. Y.; Hunphreys, C. J.; Sutton, A. P. Phys. Rev. B 1998, 57, 1505-1509
52. Nolan, M.; Elliott, S. D.; Mulley, J. S.; Bennett, R. A.; Basham, M.; Mulheran, P. Phys. Rev. B 2008, 77, 14-18
53. Poteryaev, A. I.; Lichtenstein, A. I.; Kotliar, G. Phys. Rev. Lett. 2004, 93, 086401/1-086401/4
54. Pentcheva, R.; Pickett, W. E. Phys. Rev. B 2006, 74, 035112/1-035112/7
55. Cuong, D. D.; Lee, B.; Choi, K. M.; Ahn, H. S.; Han, S.; Lee, J. Phys. Rev. Lett. 2007, 98, 115503/1-115503/4
56. Morgan, B. J.; Watson, G. W. Surf. Sci. 2007, 601, 5034-5041
57. Calzado, C. J.; Hernández, N. C.; Sanz, J. F. Phys. Rev. B 2008, 77, 045118/1-045118/10
58. Hu, Z.; Metiu, H. J. Phys. Chem. C 2011, 115, 5841-5845
59. Cococcioni, M.; De Gironcoli, S. Phys. Rev. B 2005, 71, 035105/1-035105/16
60. Kulik, H. J.; Cococcioni, M.; Scherlis, D. A.; Marzari, N. Phys. Rev. Lett. 2006, 97, 103001/1-103001/4
61. Mattioli, G.; Alippi, P.; Filippone, F.; Caminiti, R.; Amore Bonapasta, R. J. Phys. Chem. C 2010, 114, 21694-21704
62. Kowalski, P. M.; Camellone, M. F.; Nair, N. N.; Meyer, B.; Marx, D. Phys. Rev. Lett. 2010, 105, 146405/1-146405/4
63. Rubio-Ponce, A.; Conde-Gallardo, A.; D. Olguin, A. Phys. Rev. B 2008, 78, 035107/1-03517/9
64. Zhao, Z. Y.; Liu, Q. J. J. Phys. D: Appl. Phys 2008, 41, 085417/1-08541/9
65. Adachi, G.; Imanaka, N. Chem. Rev. 1998, 98, 1479-1514
66. Osten, H. J.; Bugiel, E.; Dabrowski, J.; Fissel, A.; Guminskaya, T.; Liu, J. P.; Mussig, H. J.; Zaumseil, P. In Proceedings of the International Workshop on Gate Insulators; Japan Society of Applied Physics (JSAP): Tokyo, 2001; p 100.
67. Burdett, J. K.; Hughbandks, T.; Miller, G. J.; Richardson, J. W.; Smith, J. V. J. Am. Chem. Soc. 1987, 10, 3639-3646
68. Bickley, R. I.; Gonzales-Carreno, T.; Lees, J. S.; Palmisano, L.; Tilley, R. J. D. J. Solid State Chem. 1991, 92, 178-190
69. Yana, X.; Hea, J.; Evans, D. G.; Duana, X.; Zhub, Y. Appl. Catal., B 2005, 55, 243-252
70. Gonschorek, W. Z. Kristallogr. 1982, 160, 187-203
71. Greis, O.; Ziel, R.; Breidenstein, B.; Haase, A.; Petzel, T. J. Alloys Compd. 1994, 216, 255-258
72. Kolitsch, U.; Seifert, H. J.; Aldinger, F. J. Solid State Chem. 1995, 120, 38-42
73. Ranjit, K. T.; Willner, I.; Bossmann, S. H.; Braun, A. M. Environ. Sci. Technol. 2001, 35, 1544-1549
74. Amlouk, A.; El Mir, L.; Kraiem, S.; Saadoun, M.; Alaya, S.; Pierre, A. C. Mater. Sci. Eng., B 2008, 146, 74-79
75. Meneghini, C.; Dalconi, M. C.; Nuzzo, S.; Mobilio, S.; Wenk, R. H. Biophys. J. 2003, 84, 2021-2029
76. Williamson, G. K.; Hall, W. H. Acta Metall. 1951, 1, 22-31
77. Balzar, D.; Ledbetter, H. J. Appl. Crystallogr. 1993, 26, 97-103
78. Balzar, D. Voigt-Function Model in Diffraction Line-Broadening Analysis. In Microstructure Analysis by Diffraction; Snyder, R. L.; Fiala, J.; Bunge, H. J., Eds.; IUCr Series; Oxford University Press: Oxford, U.K., 2000.
79. Balzar, D. J. Appl. Crystallogr. 1995, 28, 244-245
80. Balzar, D. J. Appl. Crystallogr. 1992, 25, 559-570
81. Langford, J. I. Crystallite Size from Diffraction Data. In Newsletter No. 24, Commission of Powder Diffraction, IUCr, 2000.
82. Shannon, R. D. Acta Crystallogr. 1976, A32, 751-767
83. Li, F. B.; Li, X. Z.; Cheah, K. W. Environ. Chem. 2005, 2, 130-137
84. Spadavecchia, F.; Cappelletti, G.; Ardizzone, S.; Bianchi, C. L.; Cappelli, S.; Oliva, C.; Scardi, P.; Leoni, M.; Fermo, P. Appl. Catal., B 2010, 96, 314-322
85. Dholam, R.; Patel, N.; Santini, A.; Miotello, A. Int. J. Hydrogen Energy 2010, 35, 9581-9590
86. Radecka, M.; Rekas, M.; Trenczek-Zajac, A.; Zakrzewska, K J. Power Sources 2008, 181, 46-55
87. Tafalla, D.; Salvador, P.; Benito, R. M. J. Electrochem. Soc. 1990, 137, 1810-1815
88. O'Regan, B.; Moser, J.; Anderson, M.; Grätzel, M. J. Phys. Chem. 1990, 94, 8720-8726
89. Byrne, J. A.; Eggins, B. R. J. Electroanal. Chem. 1998, 457, 61-72
90. Krýsa, J.; Zlamal, M.; Waldner, G. J. Appl. Electrochem. 2007, 37, 1313-1319