Computational study on the reactions of H2O2 on TiO2 anatase (101) and rutile (110) surfaces

Journal of Computational Chemistry

Volumn 32, Issue 6, 2011, Pages 1065-1081

  Huang, Wen Fei ^a   Raghunath, P ^a   Lin, M C ^a  

^a NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

DFT; H2O2; rate constant; reaction pathway; TiO2

Indexed keywords

ADSORPTION AND REACTIONS; ADSORPTION MECHANISM; ADSORPTION PROCESS; COMPUTATIONAL STUDIES; DEHYDRATION PROCESS; DEOXIDATION; DFT; FIRST-PRINCIPLES CALCULATION; FUNCTIONALS; H2O2; NUDGED ELASTIC BAND METHODS; POTENTIAL ENERGY PROFILES; PROJECTED AUGMENTED WAVES; REACTION PATHWAY; TIO;

ADSORPTION; CALCULATIONS; DEHYDRATION; DENSITY FUNCTIONAL THEORY; DEWATERING; OXIDE MINERALS; OXYGEN; TITANIUM DIOXIDE;

RATE CONSTANTS;

HYDROGEN PEROXIDE; TITANIUM; TITANIUM DIOXIDE;

ADSORPTION; ARTICLE; CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY;

ADSORPTION; HYDROGEN PEROXIDE; QUANTUM THEORY; SURFACE PROPERTIES; TITANIUM;

EID: 79952505684     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21686     Document Type: Article

References (75)

1. Linsebigler, A. L.; Lu, G.; Yates, J. T., Chem Rev 1995, 94, 735.
2. Henrich, V. E.; Cox, P. A., The Surface of Metal Oxides; Cambridge University Press: Cambridge, 1994.
3. Diebold, U., Surf Sci Rep 2003, 48, 53.
4. Gratzel, M., Nature 2001, 414, 338.
5. Nazeeruddin, M. K.; Kay, A.; Rodicio, I.; Humphry-Baker, R.; Muller, E.; Liska, P.; Vlachopoulos, N.; Gratzel, M., J Am Chem Soc 1993, 115, 6382.
6. O'Regan, B.; Gratzel, M., Nature 1991, 353, 737.
7. Huisman, C. L.; Goossens, A.; Schoonman, J., Chem Mater 2003, 15, 4617.
8. Li, D.; Gu, C.; Guo, C.; Hu, C., Chem Phys Lett 2004, 385, 55.
9. Yu, P.; Zhu, K.; Norman, A. G.; Ferrere, S.; Frank, A. J.; Nozik, A. J., J phys Chem B 2006, 110, 25451.
10. Blackburn, J. L.; Celmarten, D. C.; Nozik, A. J., J Phys Chem B 2003, 107, 14154.
11. Vogel, R.; Hoyer, P.; Weller, H., J Phys Chem 1994, 98, 3183.
12. Herman, G. S.; Dohnalek, Z.; Ruzycki, N.; Diebold, U., J Phys Chem B 2003, 107, 2788.
13. Fujishima, A.; Rao, T. N.; Tryk, D. A., J Photochem Photobiol C: Photochem Rev 2000, 1, 1.
14. Etrl, G.; Kneinger, H.; Weitkamp, J., Handbook of Heterogeneous; Wiley-VCH: Weinheim, Germany, 1997.
15. Kaneko, M.; Ohkura, I., Photocatalysis; Kodansha-Springer: Tokyo, Japan, 2002.
16. Fox, M. A.; Dulay, M. T., Chem Rev 1993, 93, 341.
17. Hoffmann, M. R.; Martin, S. T.; Choi, W.; Bahnemann, D. W., Chem Rev 1995, 95, 9.
18. Wang, Y.; Pillay, D.; Hwang, G. S., Phys Rev B 2004, 79, 193410.
19. Henderson, M. A.; Epling, W. S.; Peden, C. H. F.; Perkins, C. L., J Phys Chem B 2003, 107, 534.
20. Tilocca, A.; Valentin, C. D.; Selloni, A., J Phys Chem B 2005, 109, 20963.
21. Qu, Z.-W.; Kroes, G.-J., J Phys Chem B 2006, 110, 23306.
22. Mattioli, G.; Filippone, F.; Bonapasta, A. A., J Am Chem Soc 2006, 128, 13772.
23. Zhang, C.; Lindan, P. J. D., J Chem Phys 2004, 121, 3811.
24. Hirakawa, T.; Nosaka, Y., Langmuir 2002, 18, 3247.
25. Hirakawa, T.; Nosaka, Y., Appl Catal A 2007, 325, 105.
26. Li, X.; Chen, C.; Zhao, J., Langmuir 2001, 17, 4118.
27. Blochl, P., Phys Rev B 1994, 17, 953.
28. Kresse, G.; Furthmuller, J., J Comput Mater Sci 1996, 6, 15.
29. Kresse, G.; Furthmuller, J., Phys Rev B 1996, 54, 11169.
30. Perdew, J. P.; Wang, Y., Phys Rev B 1992, 45, 13244.
31. Perdew, J. P.; Burke, K.; Ernzerhof, M., Phys Rev Lett 1996, 77, 3865.
32. Zhang, Y.; Wang, W., Phys Rev Lett 1998, 80, 890.
33. Mills, G.; Jonsson, H.; Schenter, G. K., Surf Sci 1995, 324, 305.
34. Klippenstein, S. J.; Wagner, A. F.; Dunbar, R. C.; Wardlaw, D. M.; Robertson, S. H., Variflex, version 1.0; 1999.
35. Mokrushin, W. B., V.; Tsang, W.; Zachariah, M.; Knyazev, V., ChemRate, version 1.5.2; National Institute of Standards and Technology Gaithersburg, MD, 2006.
36. Kim, K. D.; Kim, S. H.; Kim, H. T., Colloids Surf 2005, 254, 99.
37. Li, G. L.; Wang, G. H., Nanostruct Mater 1999, 11, 663.
38. Hwu, Y.; Yao, Y. D.; Cheng, N. F.; Tung, C. Y.; Lin, H. M., Nanostruct Mater 1997, 9, 355.
39. Zhang, H.; Banfield, J. F., J Mater Chem 1998, 8, 2073.
40. Zhang, H.; Banfield, J. F., J Phys Chem B 2000, 104, 3481.
41. Ranade, M. R.; Navrotsky, A.; Zhang, H. Z.; Banfield, J. F.; Elder, S. H.; Zaban, A.; Borse, P. H.; Kulkarni, S. K.; Doran, G. S.; Whitfield, H. J., Proc Natl Acad Sci USA 2002, 99, 6476.
42. Enyashin, A. N.; Seifert, G., Phys Status Dolidi B 2005, 242, 1361.
43. Wang, J.-H.; Lin, M. C., ChemPhysChem 2004, 5, 1615.
44. Li, W.; Ni, C.; Lin, H.; Huang, C. P.; Shah, S. I., J Appl Phys 2004, 96, 6663.
45. Labat, F.; Baranek, P.; Adamo, C., J Chem Theory Comput 2008, 4, 341.
46. Lazzeri, M.; Vittadini, A.; Selloni, A., Phys Rev B 2001, 63, 155409.
47. Kowalski, P. M.; Meyer, B.; Mark, D., Phys Rev B 2009, 79, 115410.
48. Vittadini, A.; Selloni, A.; Rotzinger, F. P.; Gratzel, M., Phys Rev Lett 1998, 81, 2954.
49. Ramamoorthy, M.; Vanderbilt, D.; King-Smith, R. D., Phys Rev B 1994, 49, 16721.
50. Hammer, B.; Hansen, L. B.; Norskov, J. K., Phys Rev B 1999, 59, 7413.
51. Rego, L. G. C.; Batista, V. S., J Am Chem Soc 2003, 125, 7989.
52. Orita, H.; Itoh, N.; Inada, Y., Chem Phys Lett 2004, 384, 271.
53. Hugenschmidt, M. B.; Gamble, L.; Gampbell, C. T., Surf Sci 1994, 302, 329.
54. Harris, L. A.; Quong, A. A., Phys Rev Lett 2004, 93, 086105.
55. Schaub, R.; Thostrup, P.; Lopez, N.; laegsaard, E.; Stensgaard, I.; Norskov, J. K.; Besenbacher, F., Phys Rev Lett 2001, 87, 266104.
56. Herrera, F.; Kiwi, J.; Lopez, A.; Nadtochenko, V., Environ Sci Technol 1999, 33, 3145.
57. Balbuena, P. B.; Calvo, S. R.; Lamas, E. J.; Salazar, P. F.; Seminario, J. M., J Phys Chem B 2006, 110, 17452.
58. Chang, C.-Y.; Chen, H.-T.; Lin, M. C., J Phys Chem C 2009, 113, 6140.
59. Raghunath, P.; Lin, M. C., J Phys Chem C 2008, 112, 8276.
60. Raghunath, P.; Lin, M. C., J Phys Chem C 2009, 113, 3751.
61. Huang, W.-F.; Chen, H.-T.; Lin, M. C., J Phys Chem C 2009, 113, 20411.
62. Onda, K.; Li, B.; Zhao, J.; Jordan, K. D.; Yang, J.; Petek, H., Science 2005, 308, 1154.
63. Zhao, J.; Li, B.; Jordan, K. D.; Yang, J.; Petek, H., Phys Rev B 2006, 73, 195309.
64. Wardlaw, D. M.; Marcus, R. A., Chem Phys Lett 1984, 110, 230.
65. Wardlaw, D. M.; Marcus, R. A., J Chem Phys 1985, 83, 3462.
66. Wardlaw, D. M.; Marcus, R. A., J Phys Chem 1986, 90, 5383.
67. Wardlaw, D. M.; Marcus, R. A., Adv Chem Phys 1988, 70, 231.
68. Wigner, E., J Chem Phys 1937, 5, 720.
69. Truhlar, D. G.; Garrett, B. C., Annu Rev Phys Chem 1984, 35, 159.
70. Hsu, C.-C.; Mebel, A. M.; Lin, M. C., J Chem Phys 1996, 105, 2346.
71. Xia, W. S.; Lin, M. C., Phys Chem Chem Phys 2000, 2, 5566.
72. Rettner, C. T.; Ashfold, M. N. R., Dynamics of Gas-Surface Interation; Springer-Verlag: Berlin, 1991.
73. Burdett, J. K.; Hughbanks, T.; Miller, G. J.; Richardson, J. W.; Smith, J. V., J Am Chem Soc 1987, 109, 3639.
74. Restori, R.; Schwarzenbach, D.; Schneider, J. R., Acta Crystallogr B 1987, 43, 251.
75. Horn, M.; Schwerdtfeger, C. F.; Meagher, E. P., Z Kristallogr 1972, 136, 273.