Hybrid density functional study on SrTiO 3 for visible light photocatalysis

International Journal of Hydrogen Energy

Volumn 37, Issue 16, 2012, Pages 11611-11617

  Liu, Peng ^a   Nisar, Jawad ^b   Pathak, Biswarup ^b   Ahuja, Rajeev ^a,b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

Doped system; Electronic band allignment; Hybrid density functional calculations; Optical absorption

Indexed keywords

CO-DOPED; DOPED SYSTEMS; ELECTRONIC BAND; HYBRID DENSITY FUNCTIONAL; HYBRID DENSITY FUNCTIONAL CALCULATIONS; OPTICAL ABSORPTION STUDIES; SRTIO; VISIBLE LIGHT PHOTOCATALYTIC ACTIVITY; VISIBLE-LIGHT PHOTOCATALYSIS; WATER OXIDATION;

BINDING ENERGY; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; PHOTOCATALYSIS; STRONTIUM TITANATES;

DENSITY FUNCTIONAL THEORY;

EID: 84863779260     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.05.038     Document Type: Article

References (41)

1. M. Gratzel Photoelectrochemical cells Nature 414 2001 338 344
2. K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, and Y. Inoue Photocatalyst releasing hydrogen from water Nature 440 2006 295
3. J.A. Turner A realizable renewable energy future Science 285 1999 687 689
4. X. Chen, L. Liu, P.Y. Yu, and S.S. Mao Increasing solar absorption for photocatalysis with black hydrogenated titanium dioxide nanocrystals Science 331 2011 746 750
5. 17 catalyst J Catal 111 1988 67 76
6. 3 J Catal 102 1986 92 98
7. T. Takata, and K. Domen Defect engineering of photocatalysts by doping of aliovalent metal cations for efficient water splitting J Phys Chem C 113 2009 19386 19388
8. 3 for water decomposition to hydrogen Catal Commun 8 2007 926 930
9. 3 photocatalysts codoped with antimony and chromium J Phys Chem B 106 2002 5029 5034
10. 3 under visible light irradiation J Phys Chem B 108 2004 8992 8995
11. 3 under visible light irradiation Chem Lett 35 2006 308 309
12. 3 Photocatalysts. A correlation between band structure and photocatalytic activity J Phys Chem C 111 2007 1847 1852
13. 3 J Sol State Chem 179 2006 3704 3708
14. Y. Yan, J. Li, S.-H. Wei, and M.M. Al-Jassim Possible approach to the doping asymmetry in wideband gap semiconductors Phys Rev Lett 98 2007 135506
15. 2 evolution from aqueous solutions Phys Chem Chem Phys 7 2005 2241 2245
16. 2 evolution from an aqueous methanol solution on SrTiO3 photocatalysts codoped with chromium and tantalum ions under visible light irradiation J Photochem Photobiol Chem 163 2004 181 186
17. 3 and its photocatalytic activity under visible light Appl Catal Gen 288 2005 74 79
18. 3 for higher energy conversion efficiency Phys Chem Chem Phys 12 2010 7612 7619
19. 3 with Nb-C-Nb codoping Phys Rev B 84 2011 205210
20. 3 Sol Stat Sci 11 2009 182 188
21. 3 films AIP 2006 231922
22. J. Wang, S. Yin, M. Komatsu, Q. Zhang, F. Saito, and T. Sato Preparation and characterization of nitrogen doped SrTiO3 photocatalyst J Photochem Photobio A Chem 165 2004 149 156
23. 3 made by mechanical activation Appl Catal B Environ 52 2004 11 21
24. 2 Phys Rev Lett 106 2011 066801
25. R. Long, and N.J. English New insights into the band-gap narrowing of (N, P)-codoped TiO2 from hybrid density functional theory calculations Chem Phys Chem 12 2011 2604 2608
26. P.E. Blochl Projector augmented-wave method Phys Rev B 50 1994 17953 17979
27. G. Kresse, and J. Hafner Ab initio molecular dynamics for liquid metals Phys Rev B 47 1993 558 561
28. G. Kresse, and J. Hafner Ab initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium Phys Rev B 49 1994 14251 14269
29. G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys Rev B 59 1999 1758 1775
30. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, and D.J. Singh Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys Rev B 46 1992 6671 6687
31. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys Rev B 13 1976 5188 5192
32. 2 J Phys Chem B 110 2006 17866 17871
33. 3 Nature 430 2004 758 761
34. R.W. Godby, M. Schloter, and L.J. Sham Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron Phys Rev Lett 56 1986 2415 2418
35. 3 Physiol Rev 140 1965 A651 A655
36. A. Kudo, and Y. Miseki Heterogeneous photocatalyst materials for water splitting Chem Soc Rev 38 2008 253 278
37. X.Y. Cui, J.E. Medvedeva, B. Delley, A.J. Freeman, N. Newman, and C. Stampfl Role of embedded clustering in dilute magnetic semiconductors: Cr doped GaN Phys Rev Lett 95 2005 256404
38. S.-H. Wei, H. Krakauer, and M. Weinert Linearized augmented-plane-wave calculation of the electronic structure and total energy of tungsten Phys Rev B 32 1985 7792 7797
39. J. Nisar, B.C. Wang, B. Pathak, T.W. Kang, and R. Ahuja Mo- and N-doped BiNbO4 for photocatalysis applications Appl Phys Lett 99 2011 051909 051913
40. 7 for visible light photocatalysis Phys Chem Chem Phys 14 2012 4891 4897
41. H. Shan, Y. Yang, A.J. James, and P.R. Sharp Dinitrogen bridged gold clusters/supplemental information 1997 p. 1460-2