Modeling surface kinetics with first-principles-based molecular simulation

Chemical Engineering Science

Volumn 54, Issue 15-16, 1999, Pages 3411-3421

  Hansen, Eric W ^a   Neurock, Matthew ^a  

^a University of Virginia   (United States)

Author keywords

BOC; Catalysis; DFT; Ethylene hydrogenation; Monte Carlo; NO decomposition

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; DATABASE SYSTEMS; DECOMPOSITION; HYDROGENATION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SURFACE STRUCTURE; SURFACES; TRANSITION METALS;

ATOMIC SURFACE STRUCTURE; CATALYTIC SYSTEMS; DENSITY FUNCTIONAL QUANTUM CHEMICAL CALCULATIONS; MOLECULAR KINETICS; MOLECULAR SIMULATION; NITRIC OXIDE; SURFACE KINETICS;

CATALYSIS;

CATALYST; ETHYLENE; HYDROGENATION; KINETICS; MONTE CARLO SIMULATION; NITROGEN OXIDE;

EID: 0033167149     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2509(98)00489-8     Document Type: Article

References (72)

1. Anderson, A., & Choe, S. (1989). Ethylene hydrogenation mechanism on the Pt(1 1 1) surface. Theoretical determination. J. Phys. Chem., 93, 6145-6149.
2. Beeck, O. (1945). Rev. Mod. Phys., 17, 61.
3. Beeck, O. (1950a). Advances in Catalysis and Related Subjected Volume II, Catalysis and the Adsorption of Hydrogen on Metal Catalysts (pp. 151-195). New York: Academic Press.
4. Beeck, O. (1950b). Hydrogenation catalysts. Discussion Faraday Soc., 8, 118.
5. Bell, A., & Shustorovich, E. (1990). Analysis of the thermochemistry of C2 hydrocarbons on transition metal surface using a refined BOC-MP approach. Surf. Sci., 235, 343-350.
6. Belton, D., DiMaggio, C. et al. (1995). Reaction of coadsorbed nitric oxide and nitrogen atoms on Rh(1 1 1). J. Catal., 157, 559-568.
7. Borg, H.J., Reijerse, J.F. C.-J.M. et al. (1994). The dissociation kinetics of NO on Rh (1 1 1) as studied by temperature programmed static secondary ion mass spectrometry and desorption. J. Chem. Phys., 101(11), 10052-10063.
8. 3 catalyst. Chem. Engng Proc., 32, 53-63.
9. Bowker, M., Gio, Q. et al. (1991). NO adsorptioon on Rh(1 1 0). Surf. Sci., 257, 33-40.
10. Comelli, G., Dhanak, V.R. et al. (1991). NO dissociation on Rh(1 1 0). Surf. Sci., 317, 117-123.
11. Cortright, R., Goddard, S. et al. (1991). Kinetic study of ethylene hydrogenation. J Catal., 127, 342-353.
12. Cremer, P., Su, X. et al. (1996). The first measurement on an absolute surface concentration of reaction intermediate in ethylene hydrogenation. Catal. Lett., 40, 143-145.
13. Cremer, P.S., & Somorjai, G.A. (1995). Surface science and catalysis of ethylene hydrogenation. J. Chem. Soc. Faraday Trans., 91(20), 3671-3677.
14. Davis, R., & Boudart, M. (1991). Hydrogenation of alkenes on supported PdAu clusters. Catal. Sci. Technol., 1, 129.
15. Eley, D. (1995). Catalysis III. The Catalytic Hydrogenation of Ethylene (pp. 49-77). New York: Reinhold.
16. Fichthorn, K., & Weinberg, W.H. (1991). Theoretical foundations of dynamical Monte Carlo simulations. J. Chem. Phys., 95(2), 1090-1096.
17. Fischer, G.B., & Schmieg, S.J. (1983). The molecular and atomic states of oxygen adsorbed on Rh(1 0 0). J. Vac. Sci. Technol. A, 1(2), 1064-1069.
18. Guo, X., & Madix, R. (1995). Selective hydrogenation and H-D exchange of unsaturated hydrocarbons on Pd (1 0 0) - p (1 x 1) H(D). J Catal., 155, 336-344.
19. Hansen, E. (1998). Simulating Surface Chemistry Through Coupled Monte Carlo Simulation and Quantum Chemistry. Master's Thesis, Dept. of Chemical Engineering. U. of Virginia.
20. Hehre, W.J., Radom, L., von R. Schleyer, P., & Pople, J.A. (1986). Ab Initio Molecular Orbital Theory. New York: Willey.
21. Hendershot, R.E., & Hansen, R.S. (1986). Reduction of nitric oxide with carbon monoxide on the Rh(1 0 0) single-crystal surface. J. Catal., 98, 150-165.
22. Hill, T.L. (1986). An Introduction of Statistical Thermodynamics. New York: Dover.
23. Ho, P., & White, J.M. (1984). Adsorption of NO on Rh(1 0 0). Surf. Sci., 137, 103-116.
24. Horiuti, J., & Polanyi, M. (1934). Exchange reactions of hydrogen on metallic catalysts. Trans. Faraday Soc., 30, 1164.
25. Kang, H.C., & Weinberg, W.H. (1992). Dynamic Monte Carlo simulation of surface-rate processes. Acc. Chem. Res., 25, 253-259.
26. Kim, Y.J., Thevuthasan, S. et al. (1996). Chemisorption geometry of NO on Rh(1 1 1) by X-ray photoelectron diffraction. Surf. Sci., 359, 269-279.
27. Lombardo, S.J., & Bell, A.T. (1989). Monte Carlo simulation of temperature-programmed desorption of coadsorbed species. Surf. Sci., 224, 451-475.
28. Lombardo, S.J., & Bell, A.T. (1991). A review of theoretical models of adsorption, diffusion, desorption, and reaction of gases on metal surfaces. Surf. Sci. Rep., 13, 1-72.
29. Meng, B., & Weinberg, W.H. (1994a). Monte Carlo simulations of temperature programmed desorption spectra. J. Chem. Phys., 100, 5280-5289.
30. Meng, B., & Weinberg, W.H. (1994b). Theoretical and simulation studies of recombinative temperature programmed desorption. J. Chem. Phys., 102(2), 1003-1013.
31. Metropolis, N., Rosenbluth, A.W. et al. (1953). J. Chem. Phys., 21, 1087.
32. Neurock, M. (1998). Catalytic surface reaction pathways and energetics from first-principles. Stud. Surf. Sci., 109, 3-35.
33. Neurock, M., & Hansen, E. (1998). First-principles-based molecular simulation of heterogeneous catalytic surface chemistry. Comput. Chem. Engng, 22, S1045-S1060.
34. Neurock, M., van Santen, R.A., & Lerou, J.J. (1998). To be submitted.
35. Ofner, H., & Zaera, F. (1997). Isothermal kinetic measurements for the hydrogenation of ethylene of Pt(1 1 1 ) under vacuum: Significance of weakly-bound species in the reaction mechanism. J. Phys. Chem. B., 101, 396-408.
36. Oh, S.E., & Carpenter, J.E. (1983). The oxidation state and catalytic activity of supported rhodium. J Catal., 80, 472-478.
37. 2 and CO-NO reactions over single crystals and supported rhodium catalysts. J Catal., 100, 360-376.
38. Parr, R.G., & Yang, W. (1989). Density-functional Theory of Atoms and Molecules. Oxford: Clarendon Press.
39. Peden, C.H., Belton, D.N. et al. (1995). Surface sensitive selectivity of the NO-CO reaction over Rh(1 1 0) and Rh(1 1 1). J Catal., 155, 204-218.
40. 2 or NO on Rh(1 1 1 ) and Rh(1 0 0) single crystals. J. Phys. Chem., 92, 1563-1567.
41. Permana, H., Ng, K.Y.S. et al. (1995). Effect of NO pressure on the reaction of NO and CO over Rh(1 1 1). J. Phys. Chem., 99(44), 16344-16350.
42. Rekoske, J.E., Cortright, R.D. et al. (1992). Microkinetic analysis of diverse experimental data for ethylene hydrogenation of platinum. J. Phys. Chem., 96, 1880.
43. Root, T.W., Fisher, G.B. et al. (1986). Electron energy loss characterization of NO on Rh(1 1 1). I NO coordination and dissociation and following article J. Chem. Phys., 85(8), 4679-4686.
44. Root T.W., Schmidt, L.D. (1983). Adsorption and reaction of nitric oxide and oxygen on Rh(1 1 1). Surf. Sci., 134, 30-45.
45. Root, T.W., Schmidt, L.D. et al. (1985). Nitric oxide reduction by CO on Rh(1 1 1): Temperature programmed reaction, Surf. Sci., 150, 173-192.
46. Sautet, P., & Paul, J. (1991). Low temperature adsorption of ethylene and butadiene on platinum and palladium surface: A theoretical study of the di-σ/π competition. Catal. Lett., 9, 245-260.
47. Schmatloch, V., Jirka, I. et al. (1993). In situ scanning of surface reaction kinetics: No dissociation of Rh(1 1 0). Surf. Sci. Lett., 297, L100-L103.
48. Schuit, G.C.A., & v. Reijen, L.L. (1958). Adv. Catal., 10, 242.
49. Sekitani, T., Takaoka, T. et al. (1992). Interaction of ethylene with H-preadsorbed Pd(1 1 0) surface: Hydrogenation and H-D exchange reactions. J. Phys. Chem., 96, 8462-8468.
50. Sellers, H., & Shustorovich, E. (1996). Chemistry of sulfur oxides on transition metal surfaces: A bond order conservation-Morse potential modeling perspective. Surf. Sci., 356, 209-221.
51. Sellmer, C., Schmatloch, V. et al. (1995). No dissociation on rhodium. Catal. Lett., 35, 165-174.
52. Shustorovich, E. (1986). Chemisorption phenomena: Analytic modeling based on perturbation theory and bond-order conservation. Surf. Sci. Rep., 6, 1-63.
53. Shustorovich, E. (1988). Chemisorption theory: In search of the elephant. Acc. Chem. Res., 21(5), 183-189.
54. Shustorovich, E., & Bell, A. (1988). The thermochemistry of C2 hydrocarbons on transition metal surfaces: The bond-order-conservation approach. Surf. Sci., 205, 492-512.
55. Shustorovich, E., & Bell, A. (1989). An analysis of formic acid decomposition on metal surfaces by the bond-order-conservation-Morse-potential approach. Surf. Sci., 222, 371-382.
56. Shustorovich, E., & Bell, A.T. (1993). Decomposition and reduction of NO on transition metal surfaces: Bond order conservation Morse potential analysis. Surf. Sci., 289, 127-138.
57. Stuve, E., & Madix, R. (1985a). Use of the π-σ parameter for characterization of rehybridization upon adsorption on metal surfaces. J. Phys. Chem., 89(15), 3183.
58. Stuve, E.M., & Madix, R.J. (1985b). Bonding and dehydrogenation of ethylene on palladium metal. Vibrational spectra and temperature-programmed reaction studies on Pd(1 0 0). J. Phys. Chem., 89, 105-112.
59. Takasu, Y., Sakuma, T. et al. (1985). Hydrogenation of ethylene on small palladium particles. Chem. Lett., 48, 1179.
60. Tolia, A., Williams, C.T. et al. (1995). Surface-enhanced Raman spectroscopy as an in-situ real-time probe of catalytic mechanisms at high gas pressures: The CO-NO reaction on rhodium. J. Phys. Chem. 99, 4599-4608.
61. Tysoe, W., Nyberg, G. et al. (1984). Structural, kinetic and reactive properties of the palladium (1 1 1) - Ethylene system. J. Phys. Chem., 88, 1960-1963.
62. Villarrubia, J.S., & Ho, W. (1987). Nitric oxide-adsorption, decomposition, and desorption on Rh(1 0 0). J. Chem. Phys., 87, 750-764.
63. Vuckovic, D.L., Jansen, S.A. et al. (1990). Adsorption and coadsorption of CO and NO on the Rh(1 0 0 ) surface: A theoretical analysis. Langmuir, 6, 732-746.
64. Whitman, L.J., & Ho, W. (1988). The kinetics and mechanisms of alkali metal-promoted dissociation: A time resolved study of NO adsorption and reaction on potassium-precovered Rh(1 0 0). J. Chem. Phys., 89, 7621-7645.
65. Wierzbicki, A., & Kreuzer, H.J. (1991). Kinetic lattice gas model: A systematic closure approximation. Surf. Sci., 257, 417-426.
66. Wilke, S., Henning, D. et al. (1994). Ab-initio study of hydrogen adsorption on Pd(1 0 0). Surf. Sci., 307-309, 76-81.
67. Xu, H., Ng, K.Y.S. (1996). Molecular NO islands versus O and N islands on Rh(1 1 1) surface studied by scanning tunneling microscopy. Surf. Sci., 365, 779-788.
68. Zaera, F. (1992). Preparation and reactivity of alkyl groups adsorbed on metal surfaces. Acc. Chem, Res., 25, 260.
69. Zaera, F. (1996). On the mechanism for the hydrogenation of olefines on transition-metal surfaces: The chemistry of ethylene on Pt(1 1 1). Langmuir, 12, 88.
70. van Daelen, M.A., Neurock, M., & van Santen, R.A. (1998). Reactivity of diatomic molecules on Cu(1 0 0). Surf. Sci., 417, 247-260.
71. van Santen, R.A. (1991). Theoretical Heterogeneous Catalysis. Singapore: World Scientific.
72. van Santen, R.A., & Neurock, M. (1997). Handbook of Heterogeneous Catalysis. Theory of Surface-chemical Reactivity (pp. 991-1005). VCH, Weinheim, Germany.