Quantum and classical dynamics of water dissociation on Ni(111): A test of the site-averaging model in dissociative chemisorption of polyatomic molecules

Journal of Chemical Physics

Volumn 143, Issue 16, 2015, Pages

  Jiang, Bin ^a,b   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

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

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISSOCIATION; DYNAMICS; NICKEL; POTENTIAL ENERGY; PROBABILITY; QUANTUM CHEMISTRY;

DISSOCIATION PROBABILITY; DISSOCIATIVE CHEMISORPTION; GLOBAL POTENTIAL ENERGY SURFACES; MULTI-DIMENSIONAL DYNAMICS; POLYATOMIC MOLECULES; QUANTUM DYNAMICAL MODELS; QUASI-CLASSICAL-TRAJECTORY CALCULATIONS; REACTION PROBABILITY;

POTENTIAL ENERGY SURFACES;

EID: 84945924247     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4934357     Document Type: Article

References (39)

1. M. A. Henderson, Surf. Sci. Rep. 46, 1 (2002). 10.1016/S0167-5729(01)00020-6
2. B. Jiang and H. Guo, Phys. Rev. Lett. 114, 166101 (2015). 10.1103/PhysRevLett.114.166101
3. A. Gross, Surf. Sci. Rep. 32, 291 (1998). 10.1016/S0167-5729(98)00008-9
4. G.-J. Kroes, Prog. Surf. Sci. 60, 1 (1999). 10.1016/S0079-6816(99)00006-4
5. 2 from metal surfaces," Chem. Soc. Rev. (published online 2015). 10.1039/c5cs00336a
6. L. B. F. Juurlink, D. R. Killelea, and A. L. Utz, Prog. Surf. Sci. 84, 69 (2009). 10.1016/j.progsurf.2009.01.001
7. R. D. Beck and A. L. Utz, in Dynamics of Gas-Surface Interactions, edited by R. D. Muino and H. F. Busnengo (Springer, Heidelberg, 2013).
8. S. Nave, A. K. Tiwari, and B. Jackson, J. Phys. Chem. A 118, 9615 (2014). 10.1021/jp5063644
9. B. Jiang, M. Yang, D. Xie, and H. Guo, " Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: Mode specificity and bond selectivity," Chem. Soc. Rev. (published online 2015). 10.1039/c5cs00360a
10. B. Jiang, X. Ren, D. Xie, and H. Guo, Proc. Natl. Acad. Sci. U. S. A. 109, 10224 (2012). 10.1073/pnas.1203895109
11. B. Jiang, R. Liu, J. Li, D. Xie, M. Yang, and H. Guo, Chem. Sci. 4, 3249 (2013). 10.1039/c3sc51040a
12. B. Jiang, J. Li, D. Xie, and H. Guo, J. Chem. Phys. 138, 044704 (2013). 10.1063/1.4776770
13. P. M. Hundt, B. Jiang, M. van Reijzen, H. Guo, and R. D. Beck, Science 344, 504 (2014). 10.1126/science.1251277
14. A. Farjamnia and B. Jackson, J. Chem. Phys. 142, 234705 (2015). 10.1063/1.4922625
15. B. Jackson and S. Nave, J. Chem. Phys. 135, 114701 (2011). 10.1063/1.3634073
16. J. Dai and J. C. Light, J. Chem. Phys. 107, 1676 (1997). 10.1063/1.474520
17. T. Liu, B. Fu, and D. H. Zhang, J. Chem. Phys. 139, 184705 (2013). 10.1063/1.4829508
18. T. Liu, B. Fu, and D. H. Zhang, J. Chem. Phys. 141, 194302 (2014). 10.1063/1.4901894
19. X. Hu, B. Jiang, D. Xie, and H. Guo, J. Chem. Phys. 143, 114706 (2015). 10.1063/1.4931040
20. J. C. Light and T. Carrington, Jr., Adv. Chem. Phys. 114, 263 (2000). 10.1002/9780470141731.ch4
21. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 102, 7390 (1995). 10.1063/1.469051
22. R. Chen and H. Guo, J. Chem. Phys. 105, 3569 (1996). 10.1063/1.472228
23. S. K. Gray and G. G. Balint-Kurti, J. Chem. Phys. 108, 950 (1998). 10.1063/1.475495
24. S. Y. Lin and H. Guo, J. Chem. Phys. 119, 11602 (2003). 10.1063/1.1624060
25. X. Hu, W. L. Hase, and T. Pirraglia, J. Comput. Chem. 12, 1014 (1991). 10.1002/jcc.540120814
26. G.-J. Kroes and M. F. Somers, J. Theory Comput. Chem. 4, 493 (2005). 10.1142/S0219633605001647
27. B. Jiang and H. Guo, J. Chem. Phys. 139, 054112 (2013). 10.1063/1.4817187
28. J. Li, B. Jiang, and H. Guo, J. Chem. Phys. 139, 204103 (2013). 10.1063/1.4832697
29. B. Jiang and H. Guo, J. Chem. Phys. 141, 034109 (2014). 10.1063/1.4887363
30. C. Diaz, R. A. Olsen, H. F. Busnengo, and G.-J. Kroes, J. Phys. Chem. C 114, 11192 (2010). 10.1021/jp1027096
31. B. Jiang and H. Guo, J. Chem. Phys. 138, 234104 (2013). 10.1063/1.4810007
32. H. Guo and B. Jiang, Acc. Chem. Res. 47, 3679 (2014). 10.1021/ar500350f
33. B. Jackson, F. Nattino, and G.-J. Kroes, J. Chem. Phys. 141, 054102 (2014). 10.1063/1.4891327
34. F. Nattino, H. Ueta, H. Chadwick, M. E. van Reijzen, R. D. Beck, B. Jackson, M. C. van Hemert, and G.-J. Kroes, J. Phys. Chem. Lett. 5, 1294 (2014). 10.1021/jz500233n
35. A. D. Kinnersley, G. R. Darling, S. Holloway, and B. Hammer, Surf. Sci. 364, 219 (1996). 10.1016/0039-6028(96)00632-2
36. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
37. B. Hammer, L. B. Hansen, and J. K. N�rskov, Phys. Rev. B 59, 7413 (1999). 10.1103/PhysRevB.59.7413
38. R. R. Smith, D. R. Killelea, D. F. DelSesto, and A. L. Utz, Science 304, 992 (2004). 10.1126/science.1096309
39. J. Meyer and K. Reuter, Angew. Chem., Int. Ed. 53, 4721 (2014). 10.1002/anie.201400066