C-, N-, S-, and Fe-Doped TiO2 and SrTiO3 Nanotubes for Visible-Light-Driven Photocatalytic Water Splitting: Prediction from First Principles

Journal of Physical Chemistry C

Volumn 119, Issue 32, 2015, Pages 18686-18696

  Piskunov, Sergei ^a   Lisovski, Oleg ^a   Begens, Jevgenijs ^a   Bocharov, Dmitry ^a   Zhukovskii, Yuri F ^a   Wessel, Michael ^b   Spohr, Eckhard ^b  

^a UNIVERSITY OF LATVIA   (Latvia)

^b UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY ALLOYS; CALCULATIONS; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; ENERGY GAP; GROUND STATE; IMPURITIES; LIGHT; MOLECULES; NANOTUBES; REDOX REACTIONS; REDUCTION; STRONTIUM TITANATES; SUBSTITUTION REACTIONS; YARN;

ELECTRON-HOLE RECOMBINATION; FIRST-PRINCIPLES CALCULATION; GROUND STATE ELECTRONIC STRUCTURE; OXIDATION POTENTIALS; OXYGEN EVOLUTION REACTION; PHOTOCATALYTIC WATER SPLITTING; SUBSTITUTIONAL IMPURITIES; VISIBLE-LIGHT-DRIVEN;

TITANIUM DIOXIDE;

EID: 84939163213     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b03691     Document Type: Article

References (62)

1. Lewis, N. S. Toward Cost-Effective Solar Energy Use Science 2007, 315, 798-801 10.1126/science.1137014
2. Cook, T. R.; Dogutan, D. K.; Reece, S. Y.; Surendranath, Y.; Teets, T. S.; Nocera, D. G. Solar Energy Supply and Storage for the Legacy and Nonlegacy Worlds Chem. Rev. 2010, 110, 6474-6502 10.1021/cr100246c
3. Kudo, A.; Miseki, Y. Heterogeneous photocatalyst materials for water splitting Chem. Soc. Rev. 2009, 38, 253-278 10.1039/B800489G
4. Catlow, C. R. A.; Guo, Z. X.; Miskufova, M.; Shevlin, S. A.; Smith, A. G. H.; Sokol, A. A.; Walsh, A.; Wilson, D. J.; Woodley, S. M. Advances in computational studies of energy materials Philos. Trans. R. Soc., A 2010, 368, 3379-3456 10.1098/rsta.2010.0111
5. Memming, R. Semiconductor Electrochemistry; Wiley-VCH Verlag: Weinheim, 2001.
6. Chen, S.; Wang, L.-W. Thermodynamic Oxidation and Reduction Potentials of Photocatalytic Semiconductors in Aqueous Solution Chem. Mater. 2012, 24, 3659-3666 10.1021/cm302533s
7. 2 nanotube arrays Energy Environ. Sci. 2012, 5, 6506-6512 10.1039/c2ee03461a
8. 3: experiment and theory J. Appl. Phys. 2001, 90, 6156-6164 10.1063/1.1415766
9. Xu, Y.; Zhao, W.; Xu, R.; Shi, Y.; Zhang, B. Synthesis of ultrathin CdS nanosheets as efficient visible-light-driven water splitting photocatalysts for hydrogen evolution Chem. Commun. 2013, 49, 9803-9805 10.1039/c3cc46342g
10. Navarro, R. M.; Alvarez-Galvan, M. C.; Villoria de la Mano, J. A.; Al-Zahrani, S. M.; Fierro, J. L. G. A framework for visible-light water splitting Energy Environ. Sci. 2010, 3, 1865-1882 10.1039/c001123a
11. Chen, X.; Shen, S.; Guo, L.; Mao, S. S. Semiconductor-based Photocatalytic Hydrogen Generation Chem. Rev. 2010, 110, 6503-6570 10.1021/cr1001645
12. Khan, M. A.; Woo, S. I.; Yang, O.-B. Hydrothermally stabilized Fe(III) doped titania active under visible light for water splitting reaction Int. J. Hydrogen Energy 2008, 33, 5345-5351 10.1016/j.ijhydene.2008.07.119
13. 2 composite thin films photocatalyst Int. J. Hydrogen Energy 2009, 34, 5337-5346 10.1016/j.ijhydene.2009.05.011
14. 2 nanotubes for photo-catalytic water splitting Nanotechnology 2009, 20, 055602 10.1088/0957-4484/20/5/055602
15. 2 Nanomaterials J. Am. Chem. Soc. 2008, 130, 5018-5019 10.1021/ja711023z
16. g State in the Oxygen 1s NEXAFS Pre-edge J. Phys. Chem. C 2010, 114, 516-519 10.1021/jp908875t
17. 2 from urea and titanium tetrachloride Int. J. Hydrogen Energy 2006, 31, 1326-1331 10.1016/j.ijhydene.2005.11.016
18. x Catalyst Energy Fuels 2009, 23, 2192-2196 10.1021/ef801091p
19. Umebayashi, T.; Yamaki, T.; Itoh, H.; Asai, K. Band gap narrowing of titanium dioxide by sulfur doping Appl. Phys. Lett. 2002, 81, 454 10.1063/1.1493647
20. Yu, J. C.; Ho, W.; Yu, J.; Yip, H.; Wong, P. K.; Zhao, J. Efficient Visible-Light-Induced Photocatalytic Disinfection on Sulfur-Doped Nanocrystalline Titania Environ. Sci. Technol. 2005, 39, 1175-1179 10.1021/es035374h
21. 2 with visible light photocatalytic activity J. Solid State Chem. 2006, 179, 1171-1176 10.1016/j.jssc.2006.01.009
22. 2 under Visible Light Int. J. Photoenergy 2008, 2008, 173943 10.1155/2008/173943
23. 2 Science 2002, 297, 2243-2245 10.1126/science.1075035
24. 2 for efficient water splitting Sol. Energy Mater. Sol. Cells 2007, 91, 938-943 10.1016/j.solmat.2007.02.010
25. 3 nanocrystal-based photocatalysts J. Mol. Catal. A: Chem. 2009, 312, 97-106 10.1016/j.molcata.2009.07.012
26. Zhao, W.-N.; Liu, Z.-P. Mechanism and active site of photocatalytic water splitting on titania in aqueous surroundings Chem. Sci. 2014, 5, 2256-2264 10.1039/c3sc53385a
27. 2 leads to a reduced band gap and charge separation for visible light active photocatalysis Phys. Chem. Chem. Phys. 2011, 13, 18194-18199 10.1039/c1cp21418g
28. n Nanoparticles J. Phys. Chem. C 2010, 114, 17333-17343 10.1021/jp104372j
29. Asahi, R.; Morikawa, T.; Ohwaki, T.; Aoki, K.; Taga, Y. Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides Science 2001, 293, 269-271 10.1126/science.1061051
30. Boettcher, S. W.; Spurgeon, J. M.; Putnam, M. C.; Warren, E. L.; Turner-Evans, D. B.; Kelzenberg, M. D.; Maiolo, J. R.; Atwater, H. A.; Lewis, N. S. Energy-Conversion Properties of Vapor-Liquid-Solid-Grown Silicon Wire-Array Photocathodes Science 2010, 327, 185-187 10.1126/science.1180783
31. Beermann, N.; Vayssieres, L.; Lindquist, S.-E.; Hagfeldt, A. Photoelectrochemical Studies of Oriented Nanorod Thin Films of Hematite J. Electrochem. Soc. 2000, 147, 2456-2461 10.1149/1.1393553
32. Goodey, A. P.; Eichfeld, S. M.; Lew, K.-K.; Redwing, J. M.; Mallouk, T. E. Silicon Nanowire Array Photoelectrochemical Cells J. Am. Chem. Soc. 2007, 129, 12344-12345 10.1021/ja073125d
33. 2 Nanotube Layers as Highly Efficient Photocatalysts Small 2007, 3, 300-304 10.1002/smll.200600426
34. 2 Nanotubes J. Phys. Chem. B 2006, 110, 6626-6630 10.1021/jp057119k
35. 2 nanotube array as recyclable catalyst for the sonophotocatalytic degradation of methylene blue Catal. Commun. 2009, 10, 1188-1191 10.1016/j.catcom.2009.01.016
36. Tian, M.; Adams, B.; Wen, J.; Asmussen, R. M.; Chen, A. Photoelectrochemical oxidation of salicylic acid and salicylaldehyde on titanium dioxide nanotube arrays Electrochim. Acta 2009, 54, 3799-3805 10.1016/j.electacta.2009.01.077
37. Yu, J.; Wang, B. Effect of calcination temperature on morphology and photoelectrochemical properties of anodized titanium dioxide nanotube arrays Appl. Catal., B 2010, 94, 295-302 10.1016/j.apcatb.2009.12.003
38. 2 Nanotube Array Films J. Phys. Chem. C 2010, 114, 19378-19385 10.1021/jp106324x
39. 2 nanotube arrays Catal. Today 2011, 165, 145-149 10.1016/j.cattod.2010.11.086
40. 2 nanowires by n-p codoping for enhanced visible-light photoelectrochemical water-splitting Phys. Chem. Chem. Phys. 2013, 15, 18523-18529 10.1039/c3cp51044a
41. 2 Nanotubes: Experimental and Computational Studies J. Theor. Comput. Chem. 2013, 12, 1350007 10.1142/S0219633613500077
42. 2 nanotubular photocatalyst for water-splitting hydrogen generation IOP Conf. Ser.: Mater. Sci. Eng. 2012, 38, 012057 10.1088/1757-899X/38/1/012057
43. 3 Nanotubes with Negative Strain Energy Predicted from First Principles J. Phys. Chem. Lett. 2011, 2, 2566-2570 10.1021/jz201050e
44. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; et al., CRYSTAL09 User's Manual; University of Torino: Torino, 2009; http://www.crystal.unito.it/.
45. 2 Nanotubes with Hexagonal Morphology J. Phys. Chem. C 2010, 114, 21061-21069 10.1021/jp106929f
46. 2 Nanotubes with Hexagonal Morphology J. Phys. Chem. C 2011, 115, 14067-14076 10.1021/jp2027737
47. Evarestov, R.; Bandura, A.; Losev, M.; Piskunov, S.; Zhukovskii, Y. Titania nanotubes modeled from 3- and 6-layered (101) anatase sheets: Line group symmetry and comparative ab initio LCAO calculations Phys. E 2010, 43, 266-278 10.1016/j.physe.2010.07.068
48. 2 Nanowires: Models and Comparative LCAO-Plane Wave DFT Calculations J. Phys. Chem. C 2012, 116, 13395-13402 10.1021/jp3018887
49. 2 rutile surfaces: Ab initio calculations Surf. Sci. 2013, 608, 226-240 10.1016/j.susc.2012.10.012
50. 3 nanowires: ab initio simulations RSC Adv. 2015, 5, 24115-24125 10.1039/C5RA00306G
51. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
52. Hay, P. J.; Wadt, W. R. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals J. Chem. Phys. 1985, 82, 299-310 10.1063/1.448975
53. 3 perovskites: An ab initio HF/DFT study Comput. Mater. Sci. 2004, 29, 165-178 10.1016/j.commatsci.2003.08.036
54. 2 Nanotube With Negative Strain Energies: A DFT Prediction J. Phys. Chem. Lett. 2010, 1, 2854-2857 10.1021/jz101184f
55. 3 calculated by means of hybrid density-functional theory Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 012410 10.1103/PhysRevB.76.012410
56. 3 perovskite: Hybrid DFT calculations of cubic and orthorhombic phases Comput. Mater. Sci. 2007, 41, 195-201 10.1016/j.commatsci.2007.03.012
57. 3 perovskites Solid State Commun. 2009, 149, 1359-1362 10.1016/j.ssc.2009.05.023
58. Xu, Y.; Schoonen, M. A. The absolute energy positions of conduction and valence bands of selected semiconducting minerals Am. Mineral. 2000, 85, 543-556
59. van de Krol, R. In Photoelectrochemical Hydrogen Production, 1 st ed.; van de Krol, R.; Grätzel, M., Eds.; Springer: New York, 2012; Vol. 102, pp 13-68.
60. 2 nanotube array films under visible light irradiation Mater. Chem. Phys. 2011, 129, 553-557 10.1016/j.matchemphys.2011.04.063
61. Yan, Y.; Li, J.; Wei, S.-H.; Al-Jassim, M. M. Possible Approach to Overcome the Doping Asymmetry in Wideband Gap Semiconductors Phys. Rev. Lett. 2007, 98, 135506 10.1103/PhysRevLett.98.135506
62. Pan, H.; Gu, B.; Eres, G.; Zhang, Z. Ab initio study on noncompensated CrO codoping of GaN for enhanced solar energy conversion J. Chem. Phys. 2010, 132, 104501 10.1063/1.3337919