A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

Journal of Chemical Physics

Volumn 134, Issue 21, 2011, Pages

  Stamatakis, Michail ^a   Vlachos, Dionisios G ^a  

^a University of Delaware   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX CHEMISTRY; COMPUTATIONAL TIME; KINETIC MONTE CARLO; LATTICE SITES; MULTIDENTATE; PT(111); SINGLE SITES; WATER-GAS SHIFTS;

ADSORPTION; DESORPTION; GRAPH THEORY; MONTE CARLO METHODS; PLATINUM; REACTION KINETICS;

KINETICS;

EID: 79958854616     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3596751     Document Type: Article

References (45)

1. A. B. Bortz, M. H. Kalos, and J. L. Lebowitz, J. Comput. Phys. 17 (1), 10 (1975). 10.1016/0021-9991(75)90060-1
2. L. V. Lutsevich, O. A. Tkachenko, and V. P. Zhdanov, Langmuir 8 (7), 1757 (1992). 10.1021/la00043a012
3. M. Silverberg, A. Ben-Shaul, and F. Rebentrost, J. Chem. Phys. 83 (12), 6501 (1985). 10.1063/1.449550
4. M. Silverberg and A. Ben-Shaul, J. Chem. Phys. 87 (5), 3178 (1987). 10.1063/1.453005
5. P. Araya, W. Porod, R. Sant, and E. E. Wolf, Surf. Sci. 208 (1-2), L80 (1989). 10.1016/0039-6028(89)90032-0
6. J. Cortes, E. Valencia, and H. Puschmann, Phys. Chem. Chem. Phys. 1 (7), 1577 (1999). 10.1039/a808011i
7. M. O. Coppens, A. T. Bell, and A. K. Chakraborty, Chem. Eng. Sci. 53 (11), 2053 (1998). 10.1016/S0009-2509(98)00047-5 (Pubitemid 28324717)
8. F. J. Keil, R. Krishna, and M. O. Coppens, Rev. Chem. Eng. 16 (2), 71 (2000). 10.1515/REVCE.2000.16.2.71
9. E. W. Hansen and M. Neurock, Chem. Eng. Sci. 54 (15-16), 3411 (1999). 10.1016/S0009-2509(98)00489-8 (Pubitemid 29419187)
10. E. W. Hansen and M. Neurock, Surf. Sci. 464 (2-3), 91 (2000). 10.1016/S0039-6028(00)00598-7 (Pubitemid 32033484)
11. E. W. Hansen and M. Neurock, J. Catal. 196 (2), 241 (2000). 10.1006/jcat.2000.3018 (Pubitemid 32036127)
12. K. Reuter, D. Frenkel, and M. Scheffler, Phys. Rev. Lett. 93 (11), 116105 (2004). 10.1103/PhysRevLett.93.116105
13. D. Mei, P. A. Sheth, M. Neurock, and C. M. Smith, J. Catal. 242 (1), 1 (2006). 10.1016/j.jcat.2006.05.009 (Pubitemid 44102715)
14. K. Reuter and M. Scheffler, Phys. Rev. B 73 (4), 045433 (2006). 10.1103/PhysRevB.73.045433 (Pubitemid 43276678)
15. K. Reuter, First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: concepts, status and frontiers., in Modeling Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System, edited by, O. Deutschmann, (Wiley-VCH, Weinberg, 2010).
16. D. H. Mei, J. C. Du, and M. Neurock, Ind. Eng. Chem. Res. 49 (21), 10364 (2010). 10.1021/ie100999e
17. D. H. Mei, M. Neurock, and C. M. Smith, J. Catal. 268 (2), 181 (2009). 10.1016/j.jcat.2009.09.004
18. H. Meskine, S. Matera, M. Scheffler, K. Reuter, and H. Metiu, Surf. Sci. 603 (10-12), 1724 (2009). 10.1016/j.susc.2008.08.036
19. J. S. Reese, S. Raimondeau, and D. G. Vlachos, J. Comput. Phys. 173 (1), 302 (2001). 10.1006/jcph.2001.6877 (Pubitemid 33098518)
20. L. J. Broadbelt and R. Q. Snurr, Appl. Catal., A 200 (1-2), 23 (2000). 10.1016/S0926-860X(00)00648-7
21. J. J. Lukkien, J. P. L. Segers, P. A. J. Hilbers, R. J. Gelten, and A. P. J. Jansen, Phys. Rev. E 58 (2), 2598 (1998). 10.1103/PhysRevE.58.2598
22. A. Chatterjee and D. G. Vlachos, J. Comput.-Aided Mater. Des. 14 (2), 253 (2007). 10.1007/s10820-006-9042-9 (Pubitemid 46433463)
23. CARLOS Project: a general purpose program for the simulation of chemical reactions taking place at crystal surfaces, available from: http://carlos.win. tue.nl/.
24. V. P. Zhdanov and B. Kasemo, Surf. Sci. 405 (1), 27 (1998). 10.1016/S0039-6028(97)01078-9
25. R. M. Ziff, E. Gulari, and Y. Barshad, Phys. Rev. Lett. 56 (24), 2553 (1986). 10.1103/PhysRevLett.56.2553
26. P. Hnggi, P. Talkner, and M. Borkovec, Rev. Mod. Phys. 62, 251 (1990). 10.1103/RevModPhys.62.251
27. P. Pechukas, Statistical approximations in collision theory. in Dynamics of Molecular Collisions. Part B, edited by, W. H. Miller, (Plenum, New York, 1976).
28. D. A. McQuarrie, Statistical Mechanics, 2nd ed. (Harper Row, New York, 2000).
29. See supplementary material at http://dx.doi.org/10.1063/1.3596751 E-JCPSA6-134-022122 for: (1) Rate expressions for elementary steps involving gas species; (2) Comparison of the computational times of graph-theoretical KMC and a simpler KMC approach; (3) Water-gas shift elementary reaction patterns; (4) Data used in the rate constant calculations; (5) Effect of Diffusion; (6) Error estimates for the Arrhenius plot.
30. S. D. Miller and J. R. Kitchin, Mol. Simul. 35 (10-11), 920 (2009). 10.1080/08927020902833137
31. W. Chen, D. Schmidt, W. F. Schneider, and C. Wolverton, Phys. Rev. B 83 (7), 075415 (2011). 10.1103/PhysRevB.83.075415
32. J. M. Sanchez, F. Ducastelle, and D. Gratias, Physica A 128 (1-2), 334 (1984). 10.1016/0378-4371(84)90096-7
33. L. C. Grabow, A. A. Gokhale, S. T. Evans, J. A. Dumesic, and M. Mavrikakis, J. Phys. Chem. C 112 (12), 4608 (2008). 10.1021/jp7099702
34. C. W. Gardiner, Handbook of Stochastic Methods (Springer, Berlin, 2004).
35. Graph Theoretical KMC Code, available from: http://www.dion.che.udel.edu.
36. M. A. Gibson and J. Bruck, J. Phys. Chem. A 104 (9), 1876 (2000). 10.1021/jp993732q
37. T. H. Cormen, C. E. Leiserson, R. L. Rivest, and C. Stein, Introduction to Algorithms (MIT, Cambridge, MA, 2009).
38. J. R. Ullmann, J. ACM 23 (1), 31 (1976). 10.1145/321921.321925
39. D. Eppstein, J. Graph Algorithm Appl. 3 (3), 1 (1999). 10.1145/1186810.1186811
40. D. T. Gillespie, J. Phys. Chem. 81 (25), 2340 (1977). 10.1021/j100540a008
41. P. J. Feibelman, B. Hammer, J. K. Norskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic, J. Phys. Chem. B 105 (18), 4018 (2001). 10.1021/jp002302t
42. J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys. Condens. Matter 14 (11), 2745 (2002). 10.1088/0953-8984/14/11/302 (Pubitemid 34288362)
43. J. B. Ott and J. Boerio-Goates, Chemical Thermodynamics: Advanced Applications. (Academic, London, 2000).
44. P. Panagiotopoulou and D. I. Kondarides, Catal. Today 112 (1-4), 49 (2006). 10.1016/j.cattod.2005.11.026 (Pubitemid 43238138)
45. A. B. Mhadeshwar and D. G. Vlachos, J. Phys. Chem. B 108 (39), 15246 (2004). 10.1021/jp048698g