N2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons

Journal of Chemical Physics

Volumn 142, Issue 10, 2015, Pages

  Nattino, Francesco ^a   Costanzo, Francesca ^a   Kroes, Geert Jan ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DISSOCIATION; ENERGY TRANSFER; MOLECULAR DYNAMICS; MOLECULES; PHONONS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; REACTION KINETICS; TUNGSTEN;

AB INITIO MOLECULAR DYNAMICS; DENSITY FUNCTIONALS; DISSOCIATION PROBABILITY; EXCHANGE-CORRELATION FUNCTIONALS; LATTICE DISTORTIONS; NON-ADIABATIC EFFECT; PERDEW-BURKE-ERNZERHOF; SURFACE TEMPERATURES;

DENSITY FUNCTIONAL THEORY;

EID: 84924365644     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4913979     Document Type: Article

References (64)

1. G. Ertl, Catal. Rev.: Sci. Eng. 21, 201 (1980). 10.1080/03602458008067533
2. S. P. Singh-Boparai, M. Bowker, and D. A. King, Surf. Sci. 53, 55 (1975). 10.1016/0039-6028(75)90116-8
3. J. T. Yates, R. Klein, and T. E. Madey, Surf. Sci. 58, 469 (1976). 10.1016/0039-6028(76)90482-9
4. R. C. Cosser, S. R. Bare, S. M. Francis, and D. A. King, Vacuum 31, 503 (1981). 10.1016/0042-207X(81)90048-8
5. H. E. Pfnür, C. T. Rettner, J. Lee, R. J. Madix, and D. J. Auerbach, J. Chem. Phys. 85, 7452 (1986). 10.1063/1.451334
6. A. Kara and A. E. DePristo, J. Chem. Phys. 88, 2033 (1988). 10.1063/1.454078
7. J. C. Lin, N. Shamir, Y. B. Zhao, and R. Gomer, Surf. Sci. 231, 333 (1990). 10.1016/0039-6028(90)90202-J
8. Q. J. Zhang, J. C. Lin, N. Shamir, and R. Gomer, Surf. Sci. 231, 344 (1990). 10.1016/0039-6028(90)90203-K
9. C. T. Rettner, E. K. Schweizer, and H. Stein, J. Chem. Phys. 93, 1442 (1990). 10.1063/1.459154
10. T. F. Hanisco and A. C. Kummel, J. Vac. Sci. Technol., A 11, 1907 (1993). 10.1116/1.578521
11. G. Volpilhac and A. Salin, Surf. Sci. 556, 129 (2004). 10.1016/j.susc.2004.03.007
12. M. Alducin, R. D. Muiño, H. F. Busnengo, and A. Salin, J. Chem. Phys. 125, 144705 (2006). 10.1063/1.2355672
13. M. Alducin, R. D. Muiño, H. F. Busnengo, and A. Salin, Phys. Rev. Lett. 97, 056102 (2006). 10.1103/PhysRevLett.97.056102
14. M. Alducin, R. D. Muiño, H. F. Busnengo, and A. Salin, Surf. Sci. 601, 3726 (2007). 10.1016/j.susc.2007.04.016
15. G. A. Bocan, R. D. Muiño, M. Alducin, H. F. Busnengo, and A. Salin, J. Chem. Phys. 128, 154704 (2008). 10.1063/1.2897757
16. J. I. Juaristi, M. Alducin, R. D. Muiño, H. F. Busnengo, and A. Salin, Phys. Rev. Lett. 100, 116102 (2008). 10.1103/PhysRevLett.100.116102
17. S. Riikonen, A. S. Foster, A. V. Krasheninnikov, and R. M. Nieminen, Phys. Rev. B 80, 155429 (2009). 10.1103/PhysRevB.80.155429
18. I. Goikoetxea, J. I. Juaristi, M. Alducin, and R. D. Muiño, J. Phys.: Condens. Matter 21, 264007 (2009). 10.1088/0953-8984/21/26/264007
19. K. R. Geethalakshmi, J. I. Juaristi, R. D. Muiño, and M. Alducin, Phys. Chem. Chem. Phys. 13, 4357 (2011). 10.1039/c0cp02250k
20. L. Martin-Gondre, M. Alducin, G. A. Bocan, R. D. Muiño, and J. I. Juaristi, Phys. Rev. Lett. 108, 096101 (2012). 10.1103/PhysRevLett.108.096101
21. R. Pétuya, P. A. Plötz, C. Crespos, and P. Larregaray, J. Phys. Chem. C 118, 21904 (2014). 10.1021/jp5016774
22. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46.6671
23. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993). 10.1103/PhysRevB.48.4978.2
24. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999). 10.1103/PhysRevB.59.7413
25. G. J. Kroes, Science 321, 794 (2008). 10.1126/science.1157717
26. A. C. Luntz, I. Makkonen, M. Persson, S. Holloway, D. M. Bird, and M. S. Mizielinski, Phys. Rev. Lett. 102, 109601 (2009). 10.1103/PhysRevLett.102.109601
27. J. I. Juaristi, M. Alducin, R. D. Muiño, H. F. Busnengo, and A. Salin, Phys. Rev. Lett. 102, 109602 (2009). 10.1103/PhysRevLett.102.109602
28. G. J. Kroes, Phys. Chem. Chem. Phys. 14, 14966 (2012). 10.1039/c2cp42471a
29. L. Martin-Gondre, J. I. Juaristi, M. Blanco-Rey, R. D. Muiño, and M. Alducin, J. Chem. Phys. 142, 074704 (2015). 10.1063/1.4908060
30. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
31. K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (2010). 10.1103/PhysRevB.82.081101
32. A. De Vita, I. Štich, M. J. Gillan, M. C. Payne, and L. J. Clarke, Phys. Rev. Lett. 71, 1276 (1993). 10.1103/PhysRevLett.71.1276
33. I. Štich, M. C. Payne, A. De Vita, M. J. Gillan, and L. J. Clarke, Chem. Phys. Lett. 212, 617 (1993). 10.1016/0009-2614(93)85494-9
34. I. Štich, A. De Vita, M. C. Payne, M. J. Gillan, and L. J. Clarke, Phys. Rev. B 49, 8076 (1994). 10.1103/PhysRevB.49.8076
35. A. Groß and A. Dianat, Phys. Rev. Lett. 98, 206107 (2007). 10.1103/PhysRevLett.98.206107
36. F. Nattino, C. Díaz, B. Jackson, and G. J. Kroes, Phys. Rev. Lett. 108, 236104 (2012). 10.1103/PhysRevLett.108.236104
37. 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
38. L. S. Dubrovinsky and S. K. Saxena, Phys. Chem. Miner. 24, 547 (1997). 10.1007/s002690050070
39. J. S. Shah and M. E. Straumanis, J. Appl. Phys. 42, 3288 (1971). 10.1063/1.1660727
40. V. F. Sears and S. A. Shelley, Acta Crystallogr., Sect. A: Found. Crystallogr. 47, 441 (1991). 10.1107/S0108767391002970
41. J. C. Buchholz, G. C. Wang, and M. G. Lagally, Surf. Sci. 49, 508 (1975). 10.1016/0039-6028(75)90367-2
42. R. J. Smith, C. Hennessy, M. W. Kim, C. N. Whang, M. Worthington, and M. D. Xu, Phys. Rev. Lett. 58, 702 (1987). 10.1103/PhysRevLett.58.702
43. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
44. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
45. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
46. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
47. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
48. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
49. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
50. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
51. W. L. Hayes, Statistics, 3rd ed. (Holt, Rinehart and Winston, NY, 1981).
52. V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Commun. 180, 2175 (2009). 10.1016/j.cpc.2009.06.022
53. G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000). 10.1063/1.1329672
54. G. Henkelman and H. Jónsson, J. Chem. Phys. 113, 9978 (2000). 10.1063/1.1323224
55. I. Goikoetxea, M. Alducin, R. D. Muiño, and J. I. Juaristi, Phys. Chem. Chem. Phys. 14, 7471 (2012). 10.1039/c2cp40229g
56. I. Goikoetxea, J. I. Juaristi, R. D. Muiño, and M. Alducin, Phys. Rev. Lett. 113, 066103 (2014). 10.1103/PhysRevLett.113.066103
57. M. Alducin, private communication (2015).
58. T. A. Delchar and G. Ehrlich, J. Chem. Phys. 42, 2686 (1965). 10.1063/1.1703224
59. See supplemental material at http://dx.doi.org/10.1063/1.4913979 E-JCPSA6-142-055510 for more detailed results about the CI-NEB calculations.
60. B. Baule, Ann. Phys. 44, 145 (1914). 10.1002/andp.19143490908
61. A. Gross, Theoretical Surface Science (Springer, Berlin, 2003).
62. F. O. Goodman, J. Phys. Chem. 84, 1431 (1980). 10.1021/j100449a002
63. S. H. P. Chen and S. C. Saxena, Int. J. Heat Mass Transfer 17, 185 (1974). 10.1016/0017-9310(74)90080-5
64. S. C. Saxena and S. H. P. Chen, J. Phys. B: At. Mol. Phys. 10, 2011 (1977). 10.1088/0022-3700/10/10/030