Quasiparticle interfacial level alignment of highly hybridized frontier levels: H2O on TiO2(110)

Journal of Chemical Theory and Computation

Volumn 11, Issue 1, 2015, Pages 239-251

  Migani, Annapaola ^a,b   Mowbray, Duncan J ^c   Zhao, Jin ^d,e   Petek, Hrvoje ^f  

^a CATALAN INSTITUTE OF NANOSCIENCE AND NANOTECHNOLOGY ICN2   (Spain)

^b CSIC   (Spain)

^c UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

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

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

^f UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84921314254     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500779s     Document Type: Article

References (92)

1. 2 - New Photochemical Processes. Chem. Rev. 2006, 106, 4428-4453.
2. 2 photocatalysis. Surf. Sci. Rep. 2011, 66, 185-297.
3. 2(110)-1 x 1 Surface. J. Am. Chem. Soc. 2012, 134, 9978-9985.
4. 2(110). ChemCatChem 2012, 4, 636-640.
5. 2 Interface. J. Phys. Chem. C 2014, 118, 5437-5444.
6. 2 (Rutile) Particles, Revealed by in Situ FTIR Absorption and Photoluminescence Measurements. J. Am. Chem. Soc. 2004, 126, 1290-1298.
7. 2 (Rutile) (110) and (100) Surfaces: Dependence on Solution pH. J. Am. Chem. Soc. 2007, 129, 11569-11578.
8. Waegele, M. M.; Chen, X.; Herlihy, D. M.; Cuk, T. How Surface Potential Determines the Kinetics of the First Hole Transfer of PhotocatalyticWater Oxidation. J. Am. Chem. Soc. 2014, 136, 10632-10639.
9. 2. Angew. Chem., Int. Ed. 2014, 53, 12046-12050.
10. 2(110)/Water Interface: A Nonadiabatic Simulation Study. J. Phys. Chem. C 2014, DOI: http://dx.doi.org/10.1021/jp508557w.
11. Whitesides, G. M.; Crabtree, G. W. Don't Forget Long-Term Fundamental Research in Energy. Science 2007, 315, 796-798.
12. The Energy Challenges Report: New Science for a Secure and Sustainable Energy Future; Hemminger, J., Crabtree, G., Kastner, M., Eds.; Argonne National Laboratory: Argonne, IL, 2008.
13. Fujishima, A.; Honda, K. Electrochemical Photolysis of Water at a Semiconductor Electrode. Nature 1972, 238, 37-38.
14. 2 photocatalysis and related surface phenomena. Surf. Sci. Rep. 2008, 63, 515-582.
15. 2 Aqueous Suspensions: A Revision in the Light of the Electronic Structure of Adsorbed Water. J. Phys. Chem. C 2007, 111, 17038-17043.
16. 2 rutile single crystal oriented electrodes under UV illumination in competition with photocorrosion. Prog. Surf. Sci. 2011, 86, 41-58.
17. Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces. Chem. Rev. 2013, 113, 4496-4565.
18. 2(110). Surf. Sci. 1989, 218, 178-200.
19. Neaton, J. B.; Hybertsen, M. S.; Louie, S. G. Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces. Phys. Rev. Lett. 2006, 97, 216405.
20. Garcia-Lastra, J. M.; Rostgaard, C.; Rubio, A.; Thygesen, K. S. Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces. Phys. Rev. B 2009, 80, 245427.
21. Patrick, C. E.; Giustino, F. Quantitative Analysis of Valence Photoemission Spectra and Quasiparticle Excitations at Chromophore-Semiconductor Interfaces. Phys. Rev. Lett. 2012, 109, 116801.
22. 2(110). J. Am. Chem. Soc. 2013, 135, 11429-11432.
23. Migani, A.; Mowbray, D. J.; Zhao, J.; Petek, H.; Rubio, A. Quasiparticle level alignment for photocatalytic interfaces. J. Chem. Theory Comput. 2014, 10, 2103-2114.
24. 2(110). Comput. Theor. Chem. 2014, 1040-1041, 259-265.
25. 2(110). Phys. Rev. Lett. 2001, 87, 266103.
26. 2: studies with electron spectroscopies (MIES and UPS(HeI and II)). Surf. Sci. 2001, 495, 8-18.
27. 2(110): the extent of molecular versus dissociative adsorption. Surf. Sci. 1996, 355, 151-166.
28. 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.
29. 2(110). Phys. Rev. Lett. 2001, 87, 266104.
30. 2(110). Phys. Rev. Lett. 2004, 93, 086105.
31. 2(110) surface. Phys. Rev. B 2005, 72, 075439.
32. 2(110). Phys. Rev. B 2010, 82, 161415.
33. 2. J. Phys. Chem. C 2013, 117, 17078-17083.
34. 2: Aspects on experimental procedures and the influence of steps. Appl. Surf. Sci. 2014, 303, 245-249.
35. 2(110). Surf. Sci. 2014, 621, 77-81.
36. 2(110). Phys. Rev. Lett. 2009, 102, 096102.
37. Turner, D. W.; Baker, C.; Baker, A. D.; Brundle, C. R. Molecular Photoelectron Spectroscopy; Wiley-Interscience: New York, 1970; p 113.
38. Connor, J.; Considine, M.; Hillier, I.; Briggs, D. Low energy photoelectron spectroscopy of solids. Aspects of experimental methodology concerning metals and insulators. J. Electron Spectrosc. Relat. Phenom. 1977, 12, 143-159.
39. Cheng, J.; Sprik, M. Alignment of electronic energy levels at electrochemical interfaces. Phys. Chem. Chem. Phys. 2012, 14, 11245-11267.
40. 2O interface. Phys. Rev. B 2010, 82, 081406.
41. Shishkin, M.; Marsman, M.; Kresse, G. Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections. Phys. Rev. Lett. 2007, 99, 246403.
42. van Schilfgaarde, M.; Kotani, T.; Faleev, S. Quasiparticle Self-Consistent GW Theory. Phys. Rev. Lett. 2006, 96, 226402.
43. Kotani, T.; van Schilfgaarde, M.; Faleev, S. V.; Chantis, A. Quasiparticle self-consistent GW method: a short summary. J. Phys.: Condens. Matter 2007, 19, 365236.
44. Hedin, L. New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem. Phys. Rev. 1965, 139, A796-A823.
45. Onida, G.; Reining, L.; Rubio, A. Electronic excitations: densityfunctional versus many-body Green's-function approaches. Rev. Mod. Phys. 2002, 74, 601-659.
46. Shishkin, M.; Kresse, G. Implementation and performance of the frequency-dependent GW method within the PAW framework. Phys. Rev. B 2006, 74, 035101.
47. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758.
48. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865.
49. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio totalenergy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169.
50. Perdew, J. P.; Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 1981, 23, 5048-5079.
51. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals Density Functional for General Geometries. Phys. Rev. Lett. 2004, 92, 246401.
52. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 2003, 118, 8207.
53. Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the exchange screening parameter on the performance of screened hybrid functionals. J. Chem. Phys. 2006, 125, 224106.
54. Burdett, J. K.; Hughbanks, T.; Miller, G. J.; Richardson, J. W.; Smith, J. V. Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K. J. Am. Chem. Soc. 1987, 109, 3639-3646.
55. 0-BSE approach applied to benzene on graphene and metallic substrates. Phys. Rev. B 2013, 88, 235437.
56. Despoja, V.; Mowbray, D. J. Using surface plasmonics to turn on fullerene's dark excitons. Phys. Rev. B 2014, 89, 195433.
57. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Improved Adsorption Energetics within Density-Functional Theory Using Revised Perdew-Burke-Ernzerhof Functionals. Phys. Rev. B 1999, 59, 7413-7421.
58. 2(110). J. Phys. Chem. Lett. 2013, 4, 53-57.
59. 2(110): Anisotropy and the Hydrogen-Bonding Network. J. Phys. Chem. Lett. 2012, 3, 778-784.
60. 2 (110) and MgO (100) surfaces. Chem. Phys. Lett. 2003, 375, 321-327.
61. Mowbray, D. J.; Martínez, J. I.; Calle-Vallejo, F.; Rossmeisl, J.; Thygesen, K. S.; Jacobsen, K. W.; Nørskov, J. K. Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces. J. Phys. Chem. C 2011, 115, 2244-2252.
62. 2(110). Chem. Soc. Rev. 2008, 37, 2328-2353.
63. Minato, T.; Sainoo, Y.; Kim, Y.; Kato, H. S.; Aika, K.-i.; Kawai, M.; Zhao, J.; Petek, H.; Huang, T.; He, W.; et al. The electronic structure of oxygen atom vacancy and hydroxyl impurity defects on titanium dioxide (110) surface. J. Chem. Phys. 2009, 130, 124502.
64. 2(110) Surfaces. Phys. Rev. Lett. 2006, 97, 166803.
65. 2(110): A Key Parameter for Theoretical Understanding. Phys. Rev. Lett. 2005, 95, 226104.
66. 2(100) using scanned-energy mode photoelectron diffraction. Surf. Sci. 2006, 600, 1487-1496.
67. Papageorgiou, A. C.; Beglitis, N. S.; Pang, C. L.; Teobaldi, G.; Cabailh, G.; Chen, Q.; Fisher, A. J.; Hofer, W. A.; Thornton, G. Electron traps and their effect on the surface chemistry of TiO2(110). Proc. Natl. Acad. Sci. U. S. A. 2010, 107, 2391-2396.
68. Sun, C.; Liu, L.-M.; Selloni, A.; Lu, G. Q. M.; Smith, S. C. Titania-water interactions: a review of theoretical studies. J. Mater. Chem. 2010, 20, 10319-10334.
69. 2(110). Phys. Rev. B 2006, 73, 195309.
70. 2 production. Phys. Chem. Chem. Phys. 2014, 16, 7051-7057.
71. 2(110) surface: Oxygen depletion, hydroxylation, hydrogen migration, and water adsorption. Phys. Rev. B 2009, 79, 115410.
72. 2(110): A first-principles study. J. Chem. Phys. 2003, 118, 4620-4630.
73. Garbuio, V.; Cascella, M.; Pulci, O. Excited state properties of liquid water. J. Phys.: Condens. Matter 2009, 21, 033101.
74. 2 under Anaerobic Conditions. J. Phys. Chem. Lett. 2013, 4, 1415-1422.
75. Hoffmann, M. R.; Martin, S. T.; Choi, W.; Bahnemann, D. W. Environmental Applications of Semiconductor Photocatalysis. Chem. Rev. 1995, 95, 69-96.
76. 2(100) reactivity. Surf. Sci. 1991, 251-252, 747-752.
77. 3. J. Phys. Soc. Jpn. 1994, 63, 347-357.
78. 2 Surface: A DFTModel Study. J. Phys. Chem. Lett. 2013, 4, 1901-1906.
79. 2 Anatase. J. Am. Chem. Soc. 2013, 135, 18774-18777.
80. Bruneval, F.; Marques, M. A. L. Benchmarking the Starting Points of the GW Approximation for Molecules. J. Chem. Theory Comput. 2013, 9, 324-329.
81. Chung, Y. W.; Lo, W. J.; Somorjai, G. A. Low energy electron diffraction and electron spectroscopy studies of the clean (110) and (100) titanium dioxide (rutile) crystal surfaces. Surf. Sci. 1977, 64, 588.
82. 2(441) surfaces. Surf. Sci. 1988, 193, 33-46.
83. 2(110) surface states by their work function. Phys. Chem. Chem. Phys. 2011, 13, 15442-15447.
84. 2O adsorbates. Phys. Rev. B 2004, 70, 045415.
85. Traylor, J. G.; Smith, H. G.; Nicklow, R. M.; Wilkinson, M. K. Lattice Dynamics of Rutile. Phys. Rev. B 1971, 3, 3457-3472.
86. Photoelectrochemical cells. Nature 2001, 414, 338-344.
87. Rostgaard, C.; Jacobsen, K. W.; Thygesen, K. S. Fully self-consistent GW calculations for molecules. Phys. Rev. B 2010, 81, 085103.
88. Caruso, F.; Rinke, P.; Ren, X.; Scheffler, M.; Rubio, A. Unified description of ground and excited states of finite systems: The self-consistent GW approach. Phys. Rev. B 2012, 86, 081102.
89. van Setten, M. J.; Weigend, F.; Evers, F. The GW-Method for Quantum Chemistry Applications: Theory and Implementation. J. Chem. Theory Comput. 2013, 9, 232-246.
90. Marques, M. A. L.; Vidal, J.; Oliveira, M. J. T.; Reining, L.; Botti, S. Density-based mixing parameter for hybrid functionals. Phys. Rev. B 2011, 83, 035119.
91. Skone, J. H.; Govoni, M.; Galli, G. Self-consistent hybrid functional for condensed systems. Phys. Rev. B 2014, 89, 195112.
92. Pacchioni, G. First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances. Catal. Lett. 2014, 1-15.