Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: Electronics, optical absorption, and interaction with water

Chinese Science Bulletin

Volumn 59, Issue 18, 2014, Pages 2175-2180

  Jin, Hui ^a   Wang, Lianzhou ^a   Searles, Debra J ^a   Sun, Chenghua ^a,b  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b MONASH UNIVERSITY   (Australia)

Author keywords

Density functional theory; Hydrogenation; Oxygen vacancy; Photocatalysis; Titanium dioxide

Indexed keywords

EID: 84901397554     PISSN: 10016538     EISSN: 18619541     Source Type: Journal    
DOI: 10.1007/s11434-014-0229-2     Document Type: Article

References (53)

1. Fujishima A, Honda K (1972) Electrochemical photolysis of water at a semiconductor electrode. Nature 238: 37-38.
2. Wu Y, Lazic P, Hautier G et al (2013) First principles high throughput screening of oxynitrides for water-splitting photocatalysts. Energy Environ Sci 6: 157-168.
3. Diebold U (2003) The surface science of titanium dioxide. Surf Sci Rep 48: 53-229.
4. Chen X, Mao SS (2007) Titanium dioxide nanomaterials: synthesis, properties, modifications, and applications. Chem Rev 107: 2891-2959.
5. 2 photocatalysis and related surface phenomena. Surf Sci Rep 63: 515-582.
6. Chen X, Shen S, Guo L et al (2010) Semiconductor-based photocatalytic hydrogen generation. Chem Rev 110: 6503-6570.
7. Asahi A, Morikawa T, Ohwaki T et al (2001) Visible-light photocatalysis in nitrogen-doped titanium oxides. Science 293: 269-271.
8. 2. Science 297: 2243-2245.
9. 2: a review. Recent Patents Eng 2: 157-164.
10. 2. Angew Chem Int Ed 47: 4516-4520.
11. Liu G, Wang L, Sun CH et al (2009) Nitrogen-doped titania nanosheets towards visible light response. Chem Commun 11: 1383-1385.
12. Liu G, Wang LZ, Sun CH et al (2009) Band-to-band visible-light photon excitation and photoactivity induced by homogeneous nitrogen doping in layered titanates. Chem Mater 21: 1266-1274.
13. 2 (110) in visible light. J Phys Chem B 108: 6004-6008.
14. 2 nanoparticles. Nano Lett 3: 1049-1051.
15. Liu G, Wang L, Yang HG et al (2010) Titania-based photocatalysts-crystal growth, doping and heterostructuring. J Mater Chem 20: 831-843.
16. Chen X, Yu PY, Mao SS (2011) Increasing solar absorption for photocatalysis with black hydrogenated titanium dioxide nanocrystals. Science 331: 746-750.
17. 2 nanowire arrays for photoelectrochemical water splitting. Nano Lett 11: 3026-3033.
18. Sun CH, Jia Y, Yang XH et al (2011) Hydrogen incorporation and storage in well-defined nanocrystals of anatase titanium dioxide. J Phys Chem C 115: 25590-25594.
19. 3+ and N. J Am Chem Soc 134: 3659-3662.
20. 2 nanoparticles. J Am Chem Soc 134: 7600-7603.
21. 2 nanotube arrays for supercapacitors. Nano Lett 12: 1690-1696.
22. Pan H, Zhang YW, Shenoy VB et al (2011) Effects of H-, N-, and (H, N)-doping on the photocatalytic activity of TiO2. J Phys Chem C 115: 12224-12231.
23. 2. ACS Appl Mater Interfaces 5: 1892-1895.
24. Zheng Z, Huang B, Lu J et al (2012) Hydrogenated titania: synergy of surface modification and morphology improvement for enhanced photocatalytic activity. Chem Commun 48: 5733-5735.
25. 2 nanocrystals by hydrogenation. Phys Chem Chem Phys 13: 18063-18068.
26. 2: a positron annihilation study. J Phys Chem C 116: 22619-22624.
27. 2 nanotubes. J Phys Chem B 109: 19422-19427.
28. Hu X, Skadtchenko BO, Trudeau M et al (2006) Hydrogen storage in chemically reducible mesoporous and microporous Ti oxides. J Am Chem Soc 128: 11740-11741.
29. 2(110) surface. Phys Chem Chem Phys 6: 4203-4207.
30. Yin XL, Calatayud M, Qiu H et al (2008) Diffusion versus desorption: complex behavior of H atoms on an oxide surface. ChemPhysChem 9: 253-256.
31. Chen X, Liu L, Liu Z et al (2013) Properties of disorder-engineered black titanium dioxide nanoparticles through hydrogenation. Sci Rep 3: 1510.
32. 2 by introducing trivalent titanium. Appl Phys Lett 102: 171902.
33. 2 anatase surfaces. Phys Rev B 63: 155409.
34. Yang HG, Sun CH, Qiao SZ et al (2008) Anatase TiO2 single crystals with a large percentage of 001 facets. Nature 453: 638-641.
35. Yang HG, Liu G, Qiao SZ et al (2009) Solvothermal synthesis and photoreactivity of anatase TiO2 nanosheets with dominant 001 facets. J Am Chem Soc 131: 4078-4083.
36. Han X, Kuang Q, Jin M et al (2009) Synthesis of titania nanosheets with a gigh percentage of exposed (001) facets and related photocatalytic properties. J Am Chem Soc 131: 3152-3153.
37. Liu G, Sun CH, Yang HG et al (2010) Nanosized anatase TiO2 with preferential 001 facets for drastically enhanced photocatalysis. Chem Commun 46: 755-757.
38. 2. Chem Mater 23: 3486-3494.
39. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140: A1133-A1138.
40. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77: 3865-3868.
41. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59: 1758-1775.
42. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54: 11169-11186.
43. Kresse G, Furthmüller J (1996) Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6: 15-50.
44. Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys Rev B 44: 943-954.
45. Anisimov VI, Aryasetiawan F, Liechtenstein AI (1997) First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U Method. J Phys: Condens Matter 9: 767-808.
46. Rohrbach A, Hafner J, Kresse G (2003) Electronic correlation effects in transition-metal sulfides. J Phys: Condens Matter 15: 979-996.
47. Solovyev IV, Deterichs PH, Anisimov VI (1994) Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb. Phys Rev B 50: 16861-16871.
48. Pickett WE, Erwin SC, Ethridge EC (1998) Reformulation of the LDA + U method for a local-orbital basis. Phys Rev B 58: 1201-1209.
49. 2: comparison of standard GGA, GGA + U, and hybrid DFT calculations. J Chem Phys 129: 154113.
50. Gajdos M, Hummer K, Kresse G et al (2006) Linear optical properties in the PAW methodology. Phys Rev B 73: 045112.
51. 2 photocatalyst for solar energy conversion. Energy Environ Sci 5: 9603-9610.
52. Sun CH, Liu LM, Selloni A et al (2010) Titania-water interactions: a review of theoretical studies. J Mater Chem 20: 10319-10334.
53. 2 nanoparticles: the role of undercoordinated Ti atoms at edges. J Phys Chem C 113: 15862-15867.