Energy of step defects on the TiO2 rutile (110) surface: An ab initio DFT methodology

Journal of Physical Chemistry C

Volumn 117, Issue 45, 2013, Pages 23766-23780

  Hardcastle, Trevor P ^a   Seabourne, Che R ^a   Brydson, Rik M D ^a   Livi, Ken J T ^b   Scott, Andrew J ^a  

^a UNIVERSITY OF LEEDS   (United Kingdom)

^b JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL FORMULAE; CRYSTALLINE SOLIDS; CRYSTALLINE SURFACES; NOVEL METHODOLOGY; PER UNIT LENGTH; QUANTUM SIZE EFFECTS; STATISTICAL ESTIMATION; STEP-STEP INTERACTIONS;

CRYSTALLINE MATERIALS; INTERFACIAL ENERGY; SCANNING TUNNELING MICROSCOPY; TITANIUM DIOXIDE;

OXIDE MINERALS;

EID: 84887896010     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4078135     Document Type: Article

References (78)

1. Fujishima, A.; Rao, T. N.; Tryk, D. A. Titanium dioxide photocatalysis J Photochem. Photobiol. C 2000, 1, 1-21
2. Huang, Z.; Maness, P.-C.; Blake, D. M.; Wolfrum, E. J.; Smolinski, S. L.; Jacoby, W. A. Bactericidal mode of titanium dioxide photocatalysis J Photochem. Photobiol. A 2000, 130, 163-170
3. 2 Reaction: toward an Understanding of Its Killing Mechanism Appl. Environ. Microbiol. 1999, 65, 4094-4098
4. 2 Thin Film Photocatalysts Environ. Sci. Technol. 1998, 32, 726-728
5. Ollis, D. F.; Pelizzetti, E.; Serpone, N. Destruction of Water Contaminants Environ. Sci. Technol. 1991, 5, 1522-1529
6. Gaya, U. I.; Abdullah, A. H. Heterogeneous photocatalytic degradation of organic contaminants over titanium dioxide: A review of fundamentals, progress and problems J Photochem. Photobiol. C 2008, 9, 1-12
7. Wang, R.; Hashimoto, K.; Fujishima, A.; Chikuni, M.; Kojima, E.; Kitamura, A.; Shimohigoshi, M.; Watanabe, T. Light-induced amphiphilic surfaces Nature 1997, 388, 431-432
8. 2 Surfaces Adv. Mater. 1998, 10, 135-138
9. Paz, Y.; Luo, Z.; Rabenberg, L.; Heller, A. Photooxidative self-cleaning transparent titanium dioxide films on glass J. Mater. Res. 1995, 10, 2842-2848
10. Livi, K. J. T.; Schaffer, B.; Azzolini, D.; Seabourne, C. R.; Hardcastle, T. P.; Scott, A. J.; Sverjensky, D.; Hazen, R. M.; Erlbacher, J. D.; Brydson, R. M. D. Atomic-scale surface roughness of rutile and implications for organic molecule adsorption Langmuir 2013, 29, 6876-6883
11. Machesky, M. L.; Wesolowski, D. J.; Palmer, D. A.; Ridley, M. K. On the Temperature Dependence of Intrinsic Surface Protonation Equilibrium Constants: An Extension of the Revised MUSIC Model J. Colloid Interface Sci. 2001, 239, 314-327
12. Ridley, M. K.; Machesky, M. L.; Wesolowski, D. J.; Palmer, D. A. Modeling the surface complexation of calcium at the rutile-water interface to 250 C Geochim. Cosmochim. Acta 2004, 68, 239-251
13. Cleaves, H. J., II; Scott, A. M.; Hill, F. C.; Leszczynski, J.; Sahai, N.; Hazen, R. Mineral-organic interfacial processes: potential roles in the origins of life Chem. Soc. Rev. 2012, 41, 5502-5525
14. Bahri, S.; Jonsson, C. M.; Jonsson, C. L.; Azzolini, D.; Sverjensky, D.; Hazen, R. M. Adsorption and Surface Complexation Study of L-DOPA on Rutile (r-TiO2) in NaCl Solutions Environ. Sci. Technol. 2011, 45, 3959-3966
15. Machesky, M.; Wesolowski, D.; Rosenqvist, J.; Předota, M.; Vlcek, L.; Ridley, M.; Kohli, V.; Zhang, Z.; Fenter, P.; Cummings, P. Comparison of Cation Adsorption by Isostructural Rutile and Cassiterite Langmuir 2011, 27, 4585-4593
16. Diebold, U. The Surface Science of Titanium Dioxide Surf. Sci. Rep. 2003, 48, 53-229
17. 2 surfaces Phys. Rev. B 1994, 49, 16721-16727
18. 2 (110) surface Chem. Phys. Lett. 1994, 226, 111-114
19. 2 (110) Determined by Scanning Tunneling Microscopy: A New Surface-Limited Phase of Titanium Oxide B. Chem. Soc. Jpn. 1995, 68, 2447-2458
20. 2 (110) (1 × 1) surface and their reaction with oxygen: a scanning tunneling microscopy study Surf. Sci. 1998, 411, 137-153
21. 2 (110) as Competing Defects to Oxygen Vacancies on the Terraces and Reactive Sites for Ethanol Dissociation Phys. Rev. Lett. 2012, 109, 155501
22. 2 (110) surface: a comprehensive study Surf. Sci. 1999, 437, 173-190
23. 2(110): Active Sites for Water and Methanol Dissociation Phys. Rev. B 2011, 84, 205434
24. 2(110): The role of surface oxygen vacancies J. Chem. Phys. 2004, 120, 4512-4516
25. 2: A theoretical analysis Phys. Rev. B 2006, 73, 073403
26. 2 (110) surface: Obtaining converged structural properties from first-principles calculations J. Chem. Phys. 2006, 124, 024708
27. 2(110) by first-principles calculations Surf. Sci. 1997, 385, 386-394
28. 2(110): A density functional theory study J. Chem. Phys. 2004, 120, 988-997
29. 2 (110) from first principles calculations J. Chem. Phys. 2004, 121, 7427-7433
30. 2 (110): A first-principles study J. Chem. Phys. 2003, 118, 4620-4630
31. 2 (110) surface Phys. Rev. B 2005, 72, 075439
32. 2 (110) Phys. Rev. Lett. 2004, 93, 086105
33. 2 rutile (110) single crystal face: XPS vs. periodic DFT Surf. Sci. 2007, 601, 518-527
34. 2 ultrathin films: Odd-even oscillations with the number of layers Phys. Rev. B 2004, 70, 035419
35. 2 (110) J. Phys: Condens. Matter 2006, 18, 4207-4217
36. 2 (110), (100), (101) and (001) Surface Models from Periodic DFT Calculations Theor. Chem. Acc. 2007, 117, 565-574
37. Hardcastle, T. P.; Brydson, R. M. D.; Livi, K. J. T.; Seabourne, C. R.; Scott, A. J. Ab-initio modelling, polarity and energetics of clean rutile surfaces in vacuum and comparison with water environment J. Phys. Conf. Ser. 2012, 371, 012059
38. Boettger, J. C. Persistent quantum-size effect in aluminum films up to twelve atoms thick Phys. Rev. B 1996, 53, 13133
39. Gay, J. G.; Smith, J. R.; Richter, R.; Arlinghaus, F. J.; Wagoner, R. H. Summary Abstract: Surface energies in d-band metals J. Vac. Sci. Technol. A 1984, 2, 93-94
40. 2 (101) Nat. Mater. 2006, 5, 665-670
41. Koslov, S. M.; Vin, F.; Nilius, N.; Shaikhutdinov, S.; Neyman, K. M. Absolute Surface Step Energies: Accurate Theoretical Methods Applied to Ceria Nanoislands J. Phys. Chem. Lett. 2012, 3, 1956-1961
42. Li, B.; Michaelides, A.; Scheffler, M. Density functional theory study of flat and stepped NaCl(001) Phys. Rev. B 2007, 76, 075401
43. Yu, B. D.; Scheffler, M. Ab initio study of step formation and self-diffusion on Ag (100) Phys. Rev. B 1997, 55, 13916-13924
44. Frenken, J. W. M.; Stoltze, P. Are Vicinal Metal Surfaces Stable? Phys. Rev. Lett. 1999, 82, 3500-3503
45. Barreteau, C.; Raouafi, F.; Desjonquères, M. C.; Spanjaard, D. Modelling of transition and noblemetal vicinal surfaces: energetics, vibrations and stability J. Phys.: Condens. Matter 2003, 15, S3171-S3196
46. Raouaf, F.; Barreteau, C.; Raouafi, F.; Desjonquères, M. C.; Spanjaard, D. Energetics of stepped and kinked surfaces of Rh, Pd and Cu from electronic structure calculations Surf. Sci. 2002, 505, 183-199
47. Williams, E. D. Surface steps and surface morphology: understanding macroscopic phenomena from atomic observations Surf. Sci. 1994, 299, 502-524
48. Gruber, E. E.; Mullins, W. W. On the theory of anisotropy of crystalline surface tension J. Phys. Chem. Solids 1967, 28, 875-887
49. Jayaprakash, C.; Rottman, C.; Saam, W. F. Simple model for crystal shapes: Step-step interactions and facet edges Phys. Rev. B 1984, 39, 6549-6554
50. Marchenko, V. I.; Parshin, A. Y. Elastic properties of crystal surfaces Zh. Eksp. Teor. Fiz. 1981, 79, 257-260
51. Barbier, L.; Masson, L.; Cousty, J.; Salanon, B. Roughening of vicinal surfaces and step-step interactions: application to Cu(1,1,11) by means of statistical analysis of STM images Surf. Sci. 1996, 345, 197-212
52. Masson, L.; Barbier, L.; Cousty, J.; Salanon, B. Statistical analysis of STM images and measurement of the step-step interaction on Cu vicinaf surfaces Surf. Sci. 1994, 317, L1115-L1119
53. García, N.; Serena, P. A. Quantum effects on the step interaction energy and the equilibrium shape of crystals Surf. Sci. 1995, 330, L665-L667
54. Nowicki, M.; Bombis, C.; Emundts, A.; Bonzel, H. P.; Wynblatt, P. Step-step interactions and universal exponents studied via three-dimensional equilibrium crystal shapes New J. Phys. 2002, 4, 60.1-60.7
55. Najafabadi, R.; Srolovitz, D. J. Elastic step interactions on vicinal surfaces of fee metals Surf. Sci. 1994, 317, 221-234
56. Redfield, A. C.; Zangwill, A. Attractive interactions between steps Phys. Rev. B 1992, 46, 4289-4291
57. Kukta, R. V.; Peralta, A.; Kouris, D. Elastic Interaction of Surface Steps: Effect of Atomic-Scale Roughness Phys. Rev. Lett. 2002, 88, 186102
58. Swamy, K.; Bertel, E.; Vilfan, I. Step interaction and relaxation at steps: Pt(110) Surf. Sci. 1999, 425, L369-L375
59. van Dijken, S.; Zandvliet, H. J. W.; Poelsema, B. Anomalous strong repulsive step-step interaction on slightly misoriented Si(113) Phys. Rev. B 1997, 55, 7864-7867
60. Frohn, J.; Giesen, M.; Poensgen, M.; Wolf, J. F.; Ibach, H. Attractive Interaction between Steps Phys. Rev. Lett. 1991, 67, 3543-3547
61. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. C. First principles methods using CASTEP Z. Kristallogr. 2005, 220, 567-570
62. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868
63. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 1990, 41, 7892-7895
64. 2 (110) (1 × 1) surface Surf. Sci. 1998, 414, L951-L956
65. Liu, D. C.; Nocedal, J. On the limited memory BFGS method for large scale optimization Math. Program. 1989, 45, 503-528
66. Broyden, C. G. The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations IMA J. Appl. Math. 1970, 6, 76-90
67. Broyden, C. G. The Convergence of a Class of Double-rank Minimization Algorithms 2. The New Algorithm IMA J. Appl. Math. 1970, 6, 222-231
68. Fletcher, R. A new approach to variable metric algorithms Comput. J. 1970, 13, 317-322
69. Goldfarb, D. A family of variable-metric methods derived by variational means Math. Comput. 1970, 24, 23-26
70. Shanno, D. F. Conditioning of quasi-Newton methods for function minimization Math. Comput. 1970, 24, 647-656
71. 2(110) Catal. Today 2012, 182, 25-38
72. 3+ Defects in the Oxygen Chemistry on Titania Surfaces J. Am. Chem. Soc. 2011, 133, 6529-6532
73. 2: A combined high-resolution STM and DFT study Surf. Sci. 2005, 598, 226-245
74. 2(110) J. Phys. Chem. C 2008, 112, 2649-2653
75. 2(110) using low-density electron beams Surf. Sci. 1994, 320, 295-306
76. 2(110) surfaces having different defect densities J. Vac. Sci. Technol. A 1992, 10, 2470-2476
77. 2(110) Phys. Rev. Lett. 1996, 77, 1322-1325
78. 2 Phys. Rev. Lett. 2012, 108, 236103