The chemistry of water on α-alumina: Kinetics and nuclear quantum effects from first principles

Journal of Physical Chemistry C

Volumn 116, Issue 51, 2012, Pages 26829-26840

  Wirth, Jonas ^a   Saalfrank, Peter ^a  

^a UNIVERSITY OF POTSDAM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINA; ALUMINUM OXIDE; ATOMS; MOLECULAR DYNAMICS; QUANTUM ELECTRONICS; REACTION RATES; SURFACE REACTIONS; THERMODYNAMICS;

CLASSICAL MOLECULAR DYNAMICS; CO-ORDINATIVELY UNSATURATED; HARMONIC APPROXIMATION; NUCLEAR QUANTUM EFFECTS; PERIODIC DENSITY FUNCTIONAL THEORY; QUANTUM-MECHANICAL TREATMENTS; THERMODYNAMICS AND KINETICS; TRANSITION STATE THEORIES;

DENSITY FUNCTIONAL THEORY;

EID: 84871670972     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp310234h     Document Type: Article

References (49)

1. Henrich, V. E.; Cox, P. A. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, 1994.
2. Freund, H. J.; Kuhlenbeck, H.; Staemmler, V. Rep. Prog. Phys 1996, 59, 283-347
3. Henderson, M. A. Surf. Sci. Rep. 2002, 46, 1-308
4. Brown, G. E.; Henrich, V. E.; Casey, W. H.; Clark, D. L.; Eggleston, C.; Felmy, A.; Goodman, D. W.; Grätzel, M.; Maciel, G.; McCarthy, M. I.; Nealson, K. H. Chem. Rev. 1999, 99, 77-174
5. Wefers, K.; Misra, C. Oxides and Hydroxides of Aluminum: Alcoa Technical Paper No. 19, Revised; Alcoa Laboratories: Pittsburgh, 1987.
6. Wang, X.-G.; Chaka, A.; Scheffler, M. Phys. Rev. Lett. 2000, 84, 3650-3653
7. Kurita, T.; Uchida, K.; Oshiyama, A. Phys. Rev. B 2010, 82, 155319
8. Al-Abadleh, H. A.; Grassian, V. H. Langmuir 2003, 19, 341-347
9. Coustet, V.; Jupille, J. Surf. Sci. 1994, 307-309, 1161-1165
10. Elam, J. W.; Nelson, C. E.; Cameron, M. A.; Tolbert, M. A.; George, S. M. J. Phys. Chem. B 1998, 102, 7008-7015
11. Liu, P.; Kendelewicz, T.; Brown, G. E., Jr.; Nelson, E. J.; Chambers, S. A. Surf. Sci. 1998, 417, 53-65
12. Eng, P. J.; Trainor, T. P.; Brown, G. E., Jr.; Waychunas, G. A.; Newville, M.; Sutton, S. R.; Rivers, M. L. Science 2000, 288, 1029-1033
13. Hass, K. C.; Schneider, W. F.; Curioni, A.; Andreoni, W. Science 1998, 282, 265-268
14. Hass, K. C.; Schneider, W. F.; Curioni, A.; Andreoni, W. J. Phys. Chem. B 2000, 104, 5527-5540
15. Wittbrodt, J. M.; Hase, W. L.; Schlegel, H. B. J. Phys. Chem. B 1998, 102, 6539-6548
16. Shapovalov, V.; Truong, T. N. J. Phys. Chem. B 2000, 104, 9859-9863
17. Ranea, V. A.; Schneider, W. F.; Carmichael, I. Surf. Sci. 2008, 602, 268-275
18. Ranea, V. A.; Carmichael, I.; Schneider, W. F. J. Phys. Chem. C 2009, 113, 2149-2158
19. Wang, B.; Hou, H.; Luo, Y.; Li, Y.; Zhao, Y.; Li, X. J. Phys. Chem. C 2011, 115, 13399-13411
20. Thissen, P.; Grundmeier, G.; Wippermann, S.; Schmidt, W. G. Phys. Rev. B 2009, 80, 245403
21. Eyring, H. Chem. Rev. 1937, 17, 65-77
22. Wippermann, S.; Schmidt, W. G.; Thissen, P.; Grundmeier, G. Phys. Status Solidi C 2010, 7, 137-140
23. Held, G.; Menzel, D. Phys. Rev. Lett. 1995, 74, 4221-4224
24. Feibelman, P. J. Science 2002, 295, 99-102
25. Michaelides, A.; Alavi, A.; King, D. A. J. Am. Chem. Soc. 2003, 125, 2746-2755
26. Materzanini, G.; Gianturco, G. F.; Lindan, P. J. D.; Saalfrank, P. Phys. Rev. B 2005, 71, 155414
27. Łodziana, Z.; Nø rskov, J. K.; Stoltze, P. J. Chem. Phys. 2003, 118, 11179-11188
28. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138
29. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
30. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
31. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561
32. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115-13118
33. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251-14269
34. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687
35. Hamann, D. R. Phys. Rev. B 1997, 55, R10157-R10160
36. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
37. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
38. Thompson, P.; Cox, D. E.; Hastings, J. B. J. Appl. Crystallogr. 1986, 20, 79-83
39. Mills, G.; Jónsson, H.; Schenter, G. K. Surf. Sci. 1995, 324, 305-337
40. Jónsson, H.; Mills, G.; Jacobsen, K. W. Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J.; Ciccotti, G.; Coker, D. F., Eds.; World Scientific, 1995.
41. Henkelman, G.; Jónsson, H. J. Chem. Phys. 2000, 113, 9978-9985
42. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901-9904
43. Bell, R. P. Trans. Faraday Soc. 1959, 55, 1-4
44. Seideman, T.; Miller, W. H. J. Chem. Phys. 1992, 97, 2499-2514
45. Saalfrank, P.; Miller, W. H. Surf. Sci. 2004, 303, 206-230
46. Colbert, D. T.; Miller, W. H. J. Chem. Phys. 1992, 96, 1982-1991
47. Vendrell, O.; Gatti, F.; Meyer, H.-D. J. Chem. Phys. 2007, 127, 184303
48. Walker, B.; Michaelides, A. J. Chem. Phys. 2010, 133, 174306
49. Althorpe, S. C. J. Chem. Phys. 2011, 134, 114104