First-principles prediction of new photocatalyst materials with visible-light absorption and improved charge separation: Surface modification of rutile TiO2 with nanoclusters of MgO and Ga2O3

ACS Applied Materials and Interfaces

Volumn 4, Issue 11, 2012, Pages 5863-5871

  Nolan, Michael ^a  

^a UNIVERSITY COLLEGE CORK   (Ireland)

Author keywords

charge separation; DFT+U; photocatalyst; surface modification; TiO2; visible light absorption

Indexed keywords

ACTIVE MATERIAL; CHARGE CARRIER RECOMBINATION; CHARGE RECOMBINATIONS; CHARGE SEPARATIONS; ELECTRONS AND HOLES; FIRST-PRINCIPLES SIMULATIONS; LIGHT EXCITATION; METAL OXIDES; MGO; PHOTOCATALYST MATERIALS; PHOTOCATALYTIC ACTIVITIES; PHOTOCATALYTIC MATERIALS; RUTILE TIO; SOLAR SPECTRUM; TIO; VISIBLE LIGHT; VISIBLE LIGHT ABSORPTION;

ENERGY GAP; GALLIUM; LIGHT ABSORPTION; METALLIC COMPOUNDS; NANOCLUSTERS; OXIDE MINERALS; PHOTOCATALYSIS; PHOTOCATALYSTS; SEPARATION; SURFACE TREATMENT;

TITANIUM DIOXIDE;

GALLIUM; GALLIUM OXIDE; MAGNESIUM OXIDE; METAL NANOPARTICLE; TITANIUM; TITANIUM DIOXIDE;

ABSORPTION; ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; LIGHT; PARTICLE SIZE; RADIATION SCATTERING; REFRACTOMETRY; STATIC ELECTRICITY; ULTRASTRUCTURE;

ABSORPTION; CATALYSIS; COMPUTER SIMULATION; GALLIUM; LIGHT; MAGNESIUM OXIDE; METAL NANOPARTICLES; MODELS, CHEMICAL; PARTICLE SIZE; REFRACTOMETRY; SCATTERING, RADIATION; STATIC ELECTRICITY; TITANIUM;

EID: 84870484181     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/am301516c     Document Type: Article

References (74)

1. Ni, M.; Leung, M.; Leung, D.; Sumathy, K. Renew. Sust. Energy Rev. 2007, 11, 401
2. Fujishima, A.; Zhang, X.; Tryk, D. A. Surf. Sci. Rep. 2008, 63, 515
3. Nowotny, J. Energy Environ. Sci. 2008, 2, 656
4. Roy, S.; Varghese, O. K.; Paulose, M.; Grimes, C. A. ACS Nano 2010, 4, 1259
5. Jiang, Z.; Xiao, T.; Kuznetsov, V. L.; Edwards, P. P. Philos. Trans. R. Soc London, Ser. A. 2010, 368, 3343
6. Yu, H.; Irie, H.; Shimodaira, Y.; Hosogi, Y.; Kuroda, Y.; Miyauchi, M.; Hashimoto, K. J. Phys. Chem. C 2010, 114, 16481
7. Murakami, N.; Chiyoya, T.; Tsubota, T.; Ohno, T. Appl. Catal. A 2008, 348, 148
8. Kubacka, A.; Fernandez-Garcia, M.; Colon, G. Chem. Rev. 2012, 112, 1555
9. Di Valentin, C.; Pacchioni, G.; Onishi, H.; Kudo, H. Chem. Phys. Lett. 2009, 469, 166
10. Di Valentin, C.; Finazzi, E.; Pacchioni, G.; Selloni, A.; Livarghi, S.; Paganini, M. C.; Giamello, E. Chem. Phys 2007, 339, 44
11. Yu, J. G.; Xiang, Q. J.; Zhou, M. H.; Zhou, X. Y. Appl. Catal., B 2009, 90, 595
12. R. Long, R.; English, N. J. J. Phys. Chem. C 2010, 114, 11984
13. Zheng, J. W.; Bhattcahrayya, A.; Wu, P.; Chen, Z.; Highfield, J.; Dong, Z. L.; Xu, R. J. Phys. Chem. C 2010, 114, 7063
14. Nie, X. L.; Zhou, S. P.; Maeng, G.; Sohlberg, K. Int. J. Photoenergy 2009, 294042
15. Cui, Y.; Du, H. H.; Wen, L. S. J. Mater. Sci. Technol. 2008, 24, 675
16. Peng, H. W.; Li, J. B.; Li, S. S.; Xia, J. B. J. Phys.: Condens. Matter 2008, 20, 125207
17. Iwaszuk, A.; Nolan, M. J. Phys. Chem. C 2011, 115, 12995
18. Gai, Y. Q.; Li, J. B.; Li, S. S.; Xia, J. B.; Wei, S. H. Phys. Rev. Lett. 2009, 102, 036402
19. Zhu, W. G.; Qiu, X. F.; Iancu, V.; Chen, X. Q.; Pan, H.; Wang, W.; Dimitrijevic, N. M.; Rajh, T.; Meyer, H. M.; Paranthaman, M. P.; Stocks, G.; Weitering, H. H.; Gu, B. H.; Eres, G.; Zhang, Z. Y. Phys. Rev. Lett. 2009, 103, 2264101
20. Zhang, J.; Pan, C. X.; Fang, P. F.; Wie, J. H.; Xiong, R. ACS Appl. Mater. Interfaces 2010, 2, 1173
21. Yang, H. G.; Sun, C. H.; Qiao, S. Z.; Zou, J.; Liu, G.; Smith, S. C.; Cheng, H. M.; Lu, G. Q. Nature 2008, 453, 638
22. Liu, M.; Piao, L.; Zhao, L.; Ju, S.; Yan, Z.; He, T.; Zhou, C.; Wang, W. Chem. Commun. 2010, 46, 1664
23. Yang, W.; Li, J.; Wang, Y.; Zhu, F.; Shi, W.; Wan, F.; Xu, D. Chem. Commun. 2011, 47, 1809
24. Gu, L.; Wang, J.; Cheng, H.; Du, Y.; Han, X. Chem. Commun. 2012, 48, 6978
25. Dai, Y. Q.; Cobley, C. M.; Zeng, J.; Sun, Y. M.; Xia, Y. N. Nano Lett. 2009, 9, 2455
26. Qiu, J.; Zhang, S.; Zhao, H. J. Hazard. Mater. 2012, 211-212, 381
27. Aprile, C.; Corma, A.; Garcia, H. Phys. Chem. Chem. Phys. 2008, 10, 769
28. Kronawitter, C. X.; Vayssieres, L.; Shen, S.; Guo, L.; Wheeler, D. A.; Zhang, J. Z.; Antoun, B. R.; Mao, S. S. Energy Environ. Sci. 2011, 4, 3889
29. Frame, F. A.; Townsend, T. K.; Chamousis, R. L.; Sabio, E. M.; Dittrich, Th.; Browning, N. D.; Osterloh, F. E. J. Am. Chem. Soc. 2011, 133, 7264
30. Law, M.; Greene, L. E.; Johnson, J. C.; Saykally, R.; Yang, P. Nat. Mater. 2005, 4, 455
31. Y. Cao, Y.; He, T.; Chen, Y.; Cao, Y. J. Phys. Chem. C 2010, 114, 3627
32. Kong, L.; Jiang, Z.; Xiao, T.; Lu, L.; Jones, M.; Edwards, P. P. Chem. Commun. 2011, 47, 5512
33. Cheng, H.; Huang, B.; Dai, Y.; Qin, X.; Zhang, X. Langmuir 2010, 26, 6618
34. Hong, S.; Lee, S.; Jang, J.; Lee, J. Energy Environ. Sci. 2011, 4, 1781
35. Cao, T.; Li, Y.; Wang, C.; Zhang, Z.; Zhang, M.; Shao, C.; Liu, Y. J. Mater. Chem. 2011, 21, 6922
36. V. Bharat, V.; Boppana, R.; Lobo, R. F. ACS Catal. 2011, 1, 923
37. J. Libera, J.; Elam, J.; Sather, N.; Rajh, T.; Dimitrijevic, N. M. Chem. Mater. 2010, 22, 409
38. H. Tada, H.; Jin, Q.; Nishijima, H.; Yamamoto, H.; Fujishima, M.; Okuoka, S-i.; Hattori, T.; Sumida, Y.; Kobayashi, H. Angew Chem., Int. Ed. 2011, 50, 3501
39. Jin, Q.; Fujishima, M.; Tada, H. J. Phys. Chem C 2011, 115, 6478
40. Q. Jin, Q.; Ikeda, Y.; Fujishima, M.; Tada, H. Chem. Commun. 2011, 47, 8814
41. M. Fujishima, M.; Jin, Q.; Yamamoto, H.; Tada, H.; Nolan, M. Phys. Chem. Chem. Phys. 2012, 14, 705
42. Jin, Q.; Fujishima, M.; Nolan, M.; Iwaszuk, A.; Tada, H. J. Phys. Chem. C 2012, 116, 12621
43. Nolan, M. Phys. Chem. Chem. Phys. 2011, 13, 18194
44. Iwaszuk, A.; Nolan, M. Phys. Chem. Chem. Phys. 2011, 13, 4963
45. Nolan, M. Chem. Commun 2011, 47, 8617
46. Shao, Z.; Tian, B.; Zhang, J. Mater. Lett. 2009, 63, 1705
47. Bandara, J.; Kuruppu, S. S.; Pradeep, U. W. Colloids Surf., A 2006, 276, 197
48. Bandara, J.; Hadapangoda, C. C.; Jayasekera, W., G. Appl. Catal., B 2004, 50, 83
49. Jung, H. S.; Lee, J.-K.; Nastasi, M.; Kim, J.-R.; Lee, S. W.; Kim, J. Y.; Park, J. S.; Hong, K. S.; Shin, H. Appl. Phys. Lett. 2006, 88, 0103107
50. Tada, H.; Yamamoto, M.; Ito, S. J. Electrochem Soc. 2000, 147, 613
51. Di Valentin, C.; Selloni, A. J. Phys. Chem. Lett. 2011, 2, 222
52. Jedidi, A.; Markovits, A.; Minot, C.; Bouzriba, S.; Abderraba, M. Langmuir 2010, 26, 16232
53. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 1425
54. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953
55. J. P. Perdew In Electronic Structure of Solids '91; Ziesche, P.; Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991.
56. Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Phys. Rev. B 1991, 44, 943
57. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Phys. Rev. B 1998, 57, 1505
58. Morgan, B. J.; Watson, G. W. Surf. Sci. 2007, 601, 5034
59. Mulheran, P. A.; Nolan, M.; Browne, C. S.; Basham, M.; Sanville, E.; Bennett, R. A. Phys. Chem. Chem. Phys. 2010, 12, 9763
60. Graciani, J.; Plata, J. J.; Fdez Sanz, J.; Liu, P.; Rodriguez, J. A. J. Chem. Phys 2010, 132, 104703
61. Haertelt, M.; Fielicke, A.; Meijer, G.; Kwapien, K.; Sierka, M.; Sauer, J. Phys. Chem. Chem. Phys. 2012, 14, 2849
62. Rahane, A. B.; Deshpande, M. D. J. Phys. Chem. C 2012, 116, 2691
63. Yamaga, M.; Ishikawa, T.; Yoshida, M.; Hasegawa, T.; Villora, E. G.; Shimamura, K. Phys. Status Solidi C 2011, 8, 2621
64. Taurian, O. E.; Springborg, M.; Christensen, N. E. Solid State Commun. 1985, 55, 351
65. McKenna, K. P.; Wolf, M. J.; Shluger, A. L.; Lany, S.; Zunger, A. Phys. Rev. Lett. 2012, 108, 116403
66. Nolan, M.; Watson, G. W. J. Chem. Phys. 2006, 125, 144701
67. Scanlon, D. O.; Walsh, A.; Morgan, B. J.; Fearon, J. E.; Nolan, M.; Watson, G. W. J. Phys. Chem. C 2007, 111, 7971
68. Keating, P. R. L.; Scanlon, D. O.; Morgan, B. J.; Galea, N. M.; Watson, G. W. J. Phys. Chem. C 2012, 116, 2443
69. Morgan, B. J.; Watson, G. W. J. Phys. Chem. C 2010, 114, 2321
70. Lany, S.; Zunger, A. Phys. Rev. B 2011, 80, 085202
71. Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comput. Mater. Sci. 2006, 36, 25
72. Kowalski, P. M.; Camellone, M. F.; Nair, N. N.; Meyer, B.; Marx, D. Phys. Rev. Lett. 2010, 105, 146405
73. Deskins, N. A.; Rousseau, R.; Dupuis, M. J. Phys. Chem. C 2011, 115, 7562
74. Chretien, S.; Metiu, H. J. Phys. Chem. C 2011, 115, 4705