First principles analysis of H 2O adsorption on the (110) surfaces of SnO 2, TiO 2 and their solid solutions

Langmuir

Volumn 28, Issue 2, 2012, Pages 1646-1656

  Hahn, Konstanze R ^a   Tricoli, Antonio ^b   Santarossa, Gianluca ^b   Vargas, Angelo ^b   Baiker, Alfons ^b  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; CROSS SENSITIVITY; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISSOCIATIVE ADSORPTION; FIRST-PRINCIPLES; GAUSSIANS; GLOBAL MINIMA; H-BONDS; PARTIAL DESORPTION; PLANE WAVE; SUPER CELL; SURFACE ATOMS; SURFACE SITES; TI ATOMS; TI CONTENT; TIO; WANNIER;

ATOMS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DESORPTION; MONOLAYERS; PHOTODISSOCIATION; POLARIZATION; TIN; TITANIUM DIOXIDE;

ADSORPTION;

EID: 84855978050     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la204124p     Document Type: Article

References (68)

1. Wager, J. F. Science 2003, 300, 1245-1246
2. Katusic, S.; Albers, P.; Kern, R.; Petrat, F. M.; Sastrawan, R.; Hore, S.; Hinsch, A.; Gutsch, A. Sol. Energy Mater. Sol. Cells 2006, 90, 1983-1999
3. Fujishima, A.; Honda, K. Nature 1972, 238, 37-38
4. Asahi, R.; Morikawa, T.; Ohwaki, T.; Aoki, K.; Taga, Y. Science 2001, 293, 269-271
5. Tricoli, A.; Righettoni, M.; Pratsinis, S. E. Nanotechnology 2009, 20, 315502
6. Herrmann, J. M. Catal. Today 1999, 53, 115-129
7. Chatterjee, D.; Dasgupta, S. J. Photochem. Photobiol., C 2005, 6, 186-205
8. Hoffmann, M. R.; Martin, S. T.; Choi, W. Y.; Bahnemann, D. W. Chem. Rev. 1995, 95, 69-96
9. Linsebigler, A. L.; Lu, G. Q.; Yates, J. T. Chem. Rev. 1995, 95, 735-758
10. Di Valentin, C.; Finazzi, E.; Pacchioni, G.; Selloni, A.; Livraghi, S.; Paganini, M. C.; Giamello, E. Chem. Phys. 2007, 339, 44-56
11. Sato, S.; White, J. M. Chem. Phys. Lett. 1980, 72, 83-86
12. Fresno, F.; Coronado, J. A.; Tudela, D.; Soria, J. Appl. Catal. B 2005, 55, 159-167
13. Oropeza, F. E.; Davies, B.; Palgrave, R. G.; Egdell, R. G. Phys. Chem. Chem. Phys. 2011, 13, 7882-7891
14. Paz, Y. In Advances in Chemical Engineering; De Lasa, H.; Serrano-Rosales, B., Eds.; Academic Press: Amsterdam, 2009; Vol. 36, pp 289-336.
15. Phillips, L. A.; Raupp, G. B. J. Mol. Catal. 1992, 77, 297-311
16. Anpo, M.; Chiba, K.; Tomonari, M.; Coluccia, S.; Che, M.; Fox, M. A. Bull. Chem. Soc. JPN 1991, 64, 543-551
17. Peral, J.; Ollis, D. F. J. Catal. 1992, 136, 554-565
18. Zakrzewska, K. Thin Solid Films 2001, 391, 229-238
19. Brattain, W. H.; Bardeen, J. Bell Syst. Tech. J. 1953, 32, 1-41
20. Brattain, W. H.; Garrett, C. G. B. Physica 1954, 20, 885-892
21. Snow, E. S.; Perkins, F. K.; Houser, E. J.; Badescu, S. C.; Reinecke, T. L. Science 2005, 307, 1942-1945
22. Yamazoe, N.; Miura, N. In Gas Sensors: Principles, Operation, and Development; Sberveglieri, G., Ed.; Kluwer Academic Publishers Group: Dordrecht, The Netherlands, 1992; pp 1-42.
23. National Highway Traffic Safety Administration. Fed Regist. 2009, 74, 66398-66400.
24. Di Natale, C.; Macagnano, A.; Martinelli, E.; Paolesse, R.; DArcangelo, G.; Roscioni, C.; Finazzi-Agro, A.; DAmico, A. Biosens. Bioelectron. 2003, 18, 1209-1218
25. Wang, L.; Teleki, A.; Pratsinis, S. E.; Gouma, P. I. Chem. Mater. 2008, 20, 4794-4796
26. Eranna, G.; Joshi, B. C.; Runthala, D. P.; Gupta, R. P. Crit. Rev. Solid State 2004, 29, 111-188
27. Korotcenkov, G. Sens. Actuators, B 2005, 107, 209-232
28. Han, X. G.; Jin, M. S.; Xie, S. F.; Kuang, Q.; Jiang, Z. Y.; Jiang, Y. Q.; Xie, Z. X.; Zheng, L. S. Angew. Chem., Int. Ed. 2009, 48, 9180-9183
29. Tricoli, A.; Righettoni, M.; Teleki, A. Angew. Chem., Int. Ed. 2010, 49, 7632-7659
30. Thiel, B.; Helbig, R. J. Cryst. Growth 1976, 32, 259-264
31. Cao, W. Q.; Duan, Y. X. Clin. Chem. 2006, 52, 800-811
32. Barsan, N.; Weimar, U. J. Electroceram. 2001, 7, 143-167
33. Barsan, N.; Weimar, U. J. Phys.: Condens. Matter 2003, 15, R813-R839
34. Righettoni, M.; Tricoli, A.; Pratsinis, S. E. Anal. Chem. 2010, 82, 3581-3587
35. Heiland, G.; Kohl, D. In Chemical Sensor Technology; Seiyama, T., Ed.; Kodansha: Tokyo, 1988; Vol. 1, pp 15-38.
36. Morrison, S. R. The Chemical Physics of Surfaces, 2 nd ed.; Plenum: New York, 1990.
37. Henrich, V. A.; Cox, P. A. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, U.K., 1994.
38. Grabow, L. C.; Gokhale, A. A.; Evans, S. T.; Dumesic, J. A.; Mavrikakis, M. J. Phys. Chem. C 2008, 112, 4608-4617
39. Zhang, J. L.; Vukmirovic, M. B.; Sasaki, K.; Nilekar, A. U.; Mavrikakis, M.; Adzic, R. R. J. Am. Chem. Soc. 2005, 127, 12480-12481
40. Ojeda, M.; Nabar, R.; Nilekar, A. U.; Ishikawa, A.; Mavrikakis, M.; Iglesia, E. J. Catal. 2010, 272, 287-297
41. Martínez, J. I.; Hansen, H. A.; Rossmeisl, J.; Nørskov, J. K. Phys. Rev. B 2009, 79, 045120
42. Sensato, F. R.; Custódio, R.; Calatayud, M.; Beltrán, A.; Andrés, J.; Sambrano, J. R.; Longo, E. Surf. Sci. 2002, 511, 408-420
43. Wendt, S.; Schaub, R.; Matthiesen, J.; Vestergaard, E. K.; Wahlström, E.; Rasmussen, M. D.; Thostrup, P.; Molina, L. M.; Lagsgaard, E.; Stensgaard, I.; Hammer, B.; Besenbacher, F. Surf. Sci. 2005, 598, 226-245
44. Evarestov, R. A.; Bandura, A. V.; Proskurov, E. V. Phys. Status Solidi B 2006, 243, 1823-1834
45. Ramamoorthy, M.; Vanderbilt, D.; Kingsmith, R. D. Phys. Rev. B 1994, 49, 16721-16727
46. Sensato, F. R.; Custódio, R.; Longo, E.; Beltrán, A.; Andrés, J. Catal. Today 2003, 85, 145-152
47. Hirata, T.; Ishioka, K.; Kitajima, M.; Doi, H. Phys. Rev. B 1996, 53, 8442-8448
48. Lindan, P. J. D. Chem. Phys. Lett. 2000, 328, 325-329
49. Bandura, A. V.; Kubicki, J. D.; Sofo, J. O. J. Phys. Chem. B 2008, 112, 11616-11624
50. Lindan, P. J. D.; Harrison, N. M.; Gillan, M. J. Phys. Rev. Lett. 1998, 80, 762-765
51. Lindan, P. J. D.; Zhang, C. J. Phys. Rev. B 2005, 72, 075439
52. Lippert, G.; Hutter, J.; Parrinello, M. Mol. Phys. 1997, 92, 477-487
53. Lippert, G.; Hutter, J.; Parrinello, M. Theor. Chem. Acc. 1999, 103, 124-140
54. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103-128
55. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703-1710
56. VandeVondele, J.; Hutter, J. J. Chem. Phys. 2007, 127, 114105
57. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
58. Hahn, K. R.; Tricoli, A.; Santarossa, G.; Vargas, A.; Baiker, A. Surf. Sci. 2011, 605, 1476-1482
59. Goniakowski, J.; Gillan, M. J. Surf. Sci. 1996, 350, 145-158
60. Gercher, V. A.; Cox, D. F. Surf. Sci. 1995, 322, 177-184
61. Feibelman, P. J. Science 2002, 295, 99-102
62. Bates, S. P. Surf. Sci. 2002, 512, 29-36
63. Harris, L. A.; Quong, A. A. Phys. Rev. Lett. 2004, 93, 086105
64. Lindan, P. J. D.;; Zhang, C. J. Phys. Rev. Lett. 2005, 9, 075439.
65. Hugenschmidt, M. B.; Gamble, L.; Campbell, C. T. Surf. Sci. 1994, 302, 329-340
66. Henderson, M. A. Surf. Sci. 1996, 355, 151-166
67. Lin, W.; Zhang, Y. F.; Li, Y.; Ding, K. N.; Li, J. Q.; Xu, Y. J. J. Chem. Phys. 2006, 124, 054704
68. Long, R.; Dai, Y.; Huang, B. J. Phys. Chem. C 2009, 113, 650-653