GGA+U study on the mechanism of photodecomposition of water adsorbed on rutile TiO2(110) surface: Free vs trapped hole

Journal of Physical Chemistry C

Volumn 118, Issue 2, 2014, Pages 1027-1034

  Ji, Yongfei ^a   Wang, Bing ^b   Luo, Yi ^a,b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EVOLUTION REACTIONS; HIGH-ENERGY BARRIERS; HIGHEST OCCUPIED MOLECULE ORBITALS; OXIDATION REACTIONS; PHOTO-DECOMPOSITION; REACTION MECHANISM; SPATIAL SYMMETRY; ULTRAVIOLET ILLUMINATION;

OXIDE MINERALS; OXYGEN; PHOTOOXIDATION; SCANNING TUNNELING MICROSCOPY; TITANIUM DIOXIDE;

MOLECULES;

EID: 84892756656     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp409605y     Document Type: Article

References (57)

1. Fujishima, A.; Honda, K. Electrochemical Photolysis of Water at a Semiconductor Electrode Nature 1972, 238, 37-38
2. 2 Particulate Systems J. Phys. Chem. 1979, 83, 3146-3152
3. Hoffmann, M. R.; Martin, S. T.; Choi, W. Y.; Bahnemann, D. W. Environmental Applications of Semiconductor Photocatalysis Chem. Rev. 1995, 95, 69-96
4. 2(110) Surface: A Quantitative Structure Determination Phys. Rev. B 2012, 86, 045411
5. 2(110) Phys. Rev. Lett. 2001, 87, 266103
6. 2(100) Reactivity Surf. Sci. 1991, 251, 747-752
7. Henderson, M. A. The Interaction of Water with Solid Surfaces: Fundamental Aspects Revisited Surf. Sci. Rep. 2002, 46, 1-308
8. Marcus, R. A.; Sutin, N. Electron Transfers in Chemistry and Biology Biochim. Biophys. Acta 1985, 811, 265-322
9. 2 Aqueous Suspensions: A Revision in the Light of the Electronic Structure of Adsorbed Water J. Phys. Chem. C 2007, 111, 17038-17043
10. 2 (Rutile) (110) and (100) Surfaces: Dependence on Solution pH J. Am. Chem. Soc. 2007, 129, 11569-11578
11. 2 (Rutile) Surfaces in Aqueous Acidic Solutions J. Am. Chem. Soc. 2005, 127, 12975-12983
12. Neumann, B.; Bogdanoff, P.; Tributsch, H.; Sakthivel, S.; Kisch, H. Electrochemical Mass Spectroscopic and Surface Photovoltage Studies of Catalytic Water Photooxidation by Undoped and Carbon-Doped Titania J. Phys. Chem. B 2005, 109, 16579-16586
13. 2(110) Surface and Its Role in Water Oxidation J. Phys. Chem. C 2012, 116, 7863-7866
14. 2(110)-1 × 1 Surface J. Am. Chem. Soc. 2012, 134, 9978-9985
15. 2 Nanoparticles Revealed by Femtosecond Transient Absorption Spectroscopy under the Weak-Excitation Condition Phys. Chem. Chem. Phys. 2007, 9, 1453-1460
16. 2 Undergoing Photocatalytic Oxidation of Adsorbed Alcohols: Evaluation of the Reaction Rates and Yields J. Am. Chem. Soc. 2006, 128, 416-417
17. 2 Film Revealed by Femtosecond Visible/Near-Infrared Transient Absorption Spectroscopy C. R. Chim. 2006, 9, 268-274
18. Berger, T.; Lana-Villarreal, T.; Monllor-Satoca, D.; Gomez, R. Thin Films of Rutile Quantum-Size Nanowires as Electrodes: Photoelectrochemical Studies J. Phys. Chem. C 2008, 112, 15920-15928
19. 2 Photocatalysis and Related Surface Phenomena Surf. Sci. Rep. 2008, 63, 515-582
20. 2 Particles J. Phys. Chem. B 2005, 109, 6061-6068
21. 2(110) Using a Surface Photoreaction J. Phys. Chem. B 2005, 109, 18230-18236
22. 2(110) Surfaces Phys. Rev. Lett. 2006, 97, 166803
23. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B 1998, 57, 1505-1509
24. Lany, S.; Zunger, A. Polaronic Hole Localization and Multiple Hole Binding of Acceptors in Oxide Wide-Gap Semiconductors Phys. Rev. B 2009, 80, 085202
25. Lany, S. Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations Phys. Status Solidi B 2011, 248, 1052-1060
26. Droghetti, A.; Pemmaraju, C. D.; Sanvito, S. Polaronic Distortion and Vacancy-Induced Magnetism in MgO Phys. Rev. B 2010, 81, 092403
27. 2 Phys. Rev. B 2009, 80, 233102
28. 2 within the LDA+U Method Phys. Rev. B 2010, 82, 115109
29. Chan, J. A.; Lany, S.; Zunger, A. Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism Due to Cation Vacancies in Zn Chalcogenides Phys. Rev. Lett. 2009, 103, 016404
30. Nolan, M.; Watson, G. W. Hole Localization in Al Doped Silica: A DFT+U Description J. Chem. Phys. 2006, 125, 144701
31. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. B 1996, 77, 3865-3868
32. Kresse, G.; Hafner, J. Abinitio Molecular-Dynamics for Liquid-Metals Phys. Rev. B 1993, 47, 558-561
33. Kresse, G.; Hafner, J. Ab-Initio Molecular-Dynamics Simulation of the Liquid-Metal Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1994, 49, 14251-14269
34. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
35. Kresse, G.; Furthmuller, J. Efficiency of ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
36. 2 Rutile (110) Surface Surf. Sci. 2007, 601, 5034-5041
37. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
38. 2(110) Surface Under UV Illumination and Its Role on CO Oxidation J. Phys. Chem. C 2013, 117, 956-961
39. 2) J. Phys. Chem. C 2010, 114, 1701-1708
40. Henkelman, G.; Jonsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Phys. Chem. 2000, 113, 9978-9985
41. 2(110) Phys. Rev. B 2010, 82, 161415
42. 2(110) Phys. Rev. Lett. 2004, 93, 086105
43. 2 (Rutile) (110) Surface: A Comparison of Periodic and Embedded Cluster Calculations J. Phys. Chem. B 2004, 108, 7844-7853
44. Lindan, P. J. D.; Harrison, N. M.; Gillan, M. J. Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface Phys. Rev. Lett. 1998, 80, 762-765
45. 2(110): A First-Principles Study J. Chem. Phys. 2003, 118, 4620-4630
46. 2(110) J. Am. Chem. Soc. 2012, 134, 13366-13373
47. 2(110) Phys. Rev. Lett. 2006, 96, 066107
48. 2(110) Surface. J. Chem. Phys. 2008, 129.
49. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
50. 2 Using Periodic DFT+U Methodology? Langmuir 2010, 26, 16232-16238
51. 2(110) for Applications in Solar Hydrogen Production: A Systematic Hybrid-Exchange Density Functional Study Phys. Rev. B 2012, 86, 045302
52. Kerisit, S.; Deskins, N. A.; Rosso, K. M.; Dupuis, M. A Shell Model for Atomistic Simulation of Charge Transfer in Titania J. Phys. Chem. C 2008, 112, 7678-7688
53. 2 J. Phys. Chem. Lett. 2011, 2, 2707-2710
54. 2(110) J. Phys. Chem. C 2009, 113, 13180-13191
55. 2(110) Phys. Rev. Lett. 2009, 102, 096102
56. 2 Nanoparticles J. Phys. Chem. C 2012, 116, 6623-6635
57. 2(110) J. Phys. Chem. C 2012, 116, 18788-18795