A molecular mechanism for the water-hydroxyl balance during wetting of TiO2

Journal of Physical Chemistry C

Volumn 117, Issue 33, 2013, Pages 17078-17083

  Amft, M ^a,b   Walle, L E ^c   Ragazzon, D ^d   Borg, A ^c   Uvdal, P ^e   Skorodumova, N V ^a,d   Sandell, A ^d  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b Forsmarks Kraftgrupp AB   (Sweden)

^c NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

^d UPPSALA UNIVERSITY   (Sweden)

^e LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ATTRACTIVE INTERACTIONS; MOLECULAR LEVELS; MOLECULAR MECHANISM; MOLECULAR WATER; REPULSIVE INTERACTIONS; SYNCHROTRON RADIATION PHOTOELECTRON SPECTROSCOPY; WATER MOLECULE; WETTING LAYER;

MONTE CARLO METHODS; PHOTOELECTRON SPECTROSCOPY; TITANIUM DIOXIDE;

WETTING;

EID: 84883155064     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp405208x     Document Type: Article

References (35)

1. Fisher, G. B.; Sexton, B. A. Identification of an Adsorbed Hydroxyl Species on the Pt(111) Surface Phys. Rev. Lett. 1980, 44, 683-686
2. Feibelman, P. J. Partial Dissociation of Water on Ru(0001) Science 2002, 295, 99-102
3. 2(110) Surface without Oxygen Vacancies Phys. Rev. B 2009, 80, 235436
4. Stipp, S. L.; Hochella, M. F. Structure and Bonding Environments at the Calcite Surface as Observed with X-Ray Photoelectron-Spectroscopy (XPS) and Low-Energy Electron-Diffraction (LEED) Geochim. Cosmochim. Acta 1991, 55, 1723-1736
5. Brown, G. E., Jr. Surface Science-How Minerals React with Water Science 2001, 294, 67-70
6. Michaelides, A.; Hu, P. Catalytic Water Formation on Platinum: A First-Principles Study J. Am. Chem. Soc. 2001, 123, 4235-4242
7. Andersson, K.; Nikitin, A.; Pettersson, L. G. M.; Nilsson, A.; Ogasawara, H. Water Dissociation on Ru(001): An Activated Process Phys. Rev. Lett. 2004, 93, 196101
8. 2O Overlayers on Pt(111) Phys. Rev. Lett. 2004, 92, 046102
9. Leygraf, C. Atmospheric Corrosion. Encyclopedia of Electrochemistry; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, 2007.
10. 2(110) Surface Science 2010, 328, 882-884
11. Blomquist, J.; Andersson, M. P.; Uvdal, P. Inducing H/D Exchange in Ultrathin Ice Films by Proton Deficiency Phys. Rev. Lett. 2011, 107, 216101
12. Diebold, U. The Surface Science of Titanium Dioxide Surf. Sci. Rep. 2003, 48, 53-229
13. Grätzel, M. Photoelectrochemical Cells Nature 2001, 414, 338-344
14. 2 Photocatalysis and Related Surface Phenomena Surf. Sci. Rep. 2008, 63, 515-582
15. 2(110) Surface Science 2005, 308, 1154-1158
16. Wang, R.; Hashimoto, K.; Fujishima, A.; Chikuni, M.; Kojima, E.; Kitamura, A.; Shimohigoshi, M.; Watanabe, T. Light-Induced Amphiphilic Surfaces Nature (London) 1997, 388, 431-432
17. 2(110) Chem. Soc. Rev. 2008, 37, 2328-2353
18. 2(110) Surface Phys. Rev. B 2005, 72, 075439
19. 2(110) Surface: Oxygen Depletion, Hydroxylation, Hydrogen Migration, and Water Adsorption Phys. Rev. B 2009, 79, 115410
20. 2 and Their Solid Solutions Langmuir 2012, 28, 1646-1656
21. Wendt, S.; Sprunger, P. T.; Lira, E.; Madsen, G. K. H.; Li, Z.; Hansen, J. Ø.; Matthiesen, J.; Blekinge-Rasmussen, A.; Laegsgaard, E.; Hammer, B. The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania Science 2008, 320, 1755
22. 2(110) Surface: A Quantitative Structure Determination Phys. Rev. B 2012, 86, 045411
23. 2(110) Phys. Rev. B 2010, 82, 161415(R)
24. 2(110) by First-Principles Molecular Dynamics Simulations Surf. Sci. 2011, 605, 1275-1280
25. 2(110) for Applications in Solar Hydrogen Production: A Systematic Hybrid-Exchange Density Functional Study Phys. Rev. B 2012, 86, 045302
26. Andersen, J. N.; Björneholm, O.; Sandell, A.; Nyholm, R.; Forsell, J.; ThaÌŠnell, L.; Nilsson, A.; MaÌŠrtensson, N. Photoemission Spectroscopy at MAX-lab. Synchrotron Radiat. News 1991, 4, 15-18. See also: www.maxlab.lu.se.
27. 2(110) Phys. Rev. B 2012, 86, 205415
28. 2(110) Surfaces Revealed by Ambient Pressure X-Ray Photoelectron Spectroscopy J. Phys. Chem. C 2007, 111, 8278-8282
29. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
30. Kresse, G.; D. Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
31. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set J. Comput. Mater. Sci. 1996, 6, 15-50
32. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
33. 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
34. 2O Surf. Sci. 1998, 400, 203-219
35. 2 Single-Crystal Surfaces Langmuir 1996, 12, 5093-5098