Molecular-level descriptions of surface chemistry in kinetic models using density functional theory

Chemical Engineering Science

Volumn 59, Issue 22-23, 2004, Pages 4679-4691

  Gokhale, Amit A ^a   Kandoi, Shampa ^a   Greeley, Jeffrey P ^a   Mavrikakis, Manos ^a   Dumesic, James A ^a  

^a University of Wisconsin Madison   (United States)

Author keywords

Catalysis; Chemical reactors; DFT; Microkinetic analysis; Modeling; Reaction engineering

Indexed keywords

CATALYSTS; DATA REDUCTION; DECOMPOSITION; MATHEMATICAL MODELS; METHANOL; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS;

DENSITY FUNCTIONAL THEORY (DFT); KINETIC MODELS; REACTIVITY;

SURFACE CHEMISTRY;

CHEMICAL ENGINEERING;

EID: 10044254652     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2004.09.038     Document Type: Conference Paper

References (58)

1. Alcala, R., Mavrikakis, M., Dumesic, J.A., 2003. DFT studies for cleavage of C-C and C-O bonds in surface species derived from ethanol on Pt(1 1 1). Journal of Catalysis 218, 178-190.
2. Andreasen, A., Lynggaard, H., Stegelmann, C., Stoltze, P., 2003. A microkinetic model of the methanol oxidation over silver. Surface Science 544, 5-23.
3. Askgaard, T.S., Nørskov, J.K., Ovesen, C.V., Stoltze, P., 1995. A kinetic model of methanol synthesis. Journal of Catalysis 156, 229-242.
4. Brown, W.A., Kose, R., King, D.A., 1998. Femtomole adsorption calorimetry on single-crystal surfaces. Chemical Review 98, 797-831.
5. Campbell, C.T., 2001. Finding the rate-determining step in a mechanism: comparing DeDonder relations with the "degree of rate control". Journal of Catalysis 204, 520-524.
6. Cortright, R.D., Dumesic, J.A., 2001. Kinetics of heterogeneous catalytic reactions: analysis of reaction schemes. Advances in Catalysis 46, 161-264.
7. Dumesic, J.A., Rudd, D.F., Aparicio, LM., Rekoske, J.E., Trevino, A.A., 1993. The Microkinetics of Heterogeneous Catalysis, American Chemical Society, Washington DC.
8. Greeley, J., Mavrikakis, M., 2002a. A first-principles study of methanol decomposition on Pt(1 1 1). Journal of the American Chemical Society 124, 7193-7201.
9. Greeley, J., Mavrikakis, M., 2002b. Methanol Decomposition on Cu(1 1 1): a DFT Study Journal of Catalysis 208, 291-300.
10. Greeley, J., Mavrikakis, M., 2004. Competitive paths for methanol decomposition on Pt(1 1 1). Journal of the American Chemical Society 126, 3910-3919.
11. Greeley, J., Nørskov, J.K., Mavrikakis, M., 2002. Electronic structure and catalysis on metal surfaces Annual Review of Physical Chemistry 53, 319-348.
12. Greeley, J., Gokhale, A A., Kreuser, J., Dumesic, J.A., Topsøe, H., Topsøe, N.-Y, Mavrikakis, M., 2003. CO vibrational frequencies on methanol synthesis catalysts: a DFT study. Journal of Catalysis 213, 63-72.
13. Hammer, B., Nørskov, J.K., 1995. Electronic factors determining the reactivity of metal surfaces. Surface Science 343, 211-220.
14. Hammer, B., Nørskov, J.K., 1997. In: Lambert, R.M., Pacchioni, G. (Eds.), Chemisorption and Reactivity on Supported Clusters and Thin Films. Kluwer Academic Publishers, Netherlands.
15. Hammer, B., Nørskov, J.K., 2000. Theoretical surface science and catalysis-calculations and concepts. Advances in Catalysis 45, 71-129.
16. Hammer, B., Morikawa, Y., Nørskov, J.K., 1996. CO Chemisorption at metal surfaces and overlayers. Physical Review Letters 76,2141-2144.
17. Hammer, B., Hansen, L.B., Nørskov, J.K., 1999. Improved adsorption energetics within density-functional theory using revised Perdew-Burke- Ernzerhof functionals. Physical Review B 59, 7413-7421.
18. Hansen, T.W., Wagner, J.B., Hansen, P.L., Dahl, S., Topsøe, H., Jacobsen, C.J.H., 2001. Atomic-resolution in situ transmission electron microscopy of a promoter of a heterogeneous catalyst. Science 294, 1508-1510.
19. Henkelman, G., Jónsson, H.J., 1999. Journal of Chemical Physics 1, 7010 -7022.
20. Henkelman, G., Jónsson, H.J., 2000. Journal of Chemical Physics 113, 9878-9985.
21. Henkelman, G., Uberuaga, B.P., Jónsson, H.J., 2000. Journal of Chemical Physics 113, 9901-9904.
22. Hoffmann, J., Schauermann, S., Johanek, V., Hartmann, J., Libuda, J., 2003. The kinetics of methanol oxidation on a supported Pd model catalyst: molecular beam and TR-IRAS experiments. Journal of Catalysis 213, 176-190.
23. Hohenberg, P., Kohn, W., 1964. Inhomogeneous Electron Gas. Physical Review 136, B864-B871.
24. Ihm, H., Medlin, J.W., Barteau, M.A., White, J.M., 2001. Thermal activation of tert-butyl nitrite on Pt(1 1 1): tert-butoxy dehydrogenation and oxametallacycle formation. Langmuir 17, 798-806.
25. Jones, G.S., Mavrikakis, M., Barteau, M.A., Vohs, J.M., 1998. First synthesis, experimental and theoretical vibrational spectra of an oxametallacycle on a metal surface. Journal of the American Chemical Society 120, 3196-3204.
26. Jónsson, H.J., Mills, G., Jacobsen, K.W., 1998. Classical and Quantum Dynamics in Condensed Phase Simulations, World Scientific, Singapore.
27. Kandoi, S., Gokhale, A.A., Grabow, L.C., Dumesic, J.A., Mavrikakis, M., 2004. Why Au and Cu are more selective than Pt for preferential oxidation of CO at low temperature. Catalysis Letters 93, 93-100.
28. Kandoi, S., Greeley, J., Sanchez-Castillo, M.A., Evans, S.T., Gokhale, A.A., Dumesic, J.A., Mavrikakis, M., submitted. Direct prediction of experimental methanol decomposition rates on platinum from first principles. Topics in Catalysis, submitted for publication.
29. Klinke, D.J., II, Broadbelt, L.J., 1999. Construction of a mechanistic model of Fischer-Tropsch synthesis on Ni(1 1 1) and Co(0 0 0 l) surfaces. Chemical Engineering Science 54, 3379-3389.
30. Kohn, W., Sham, L.J., 1965. Self-consistent equations including exchange and correlation effects. Physical Review 140, A1133-A1138.
31. Krekelberg, W.P., Greeley, J., Mavrikakis, M., 2004. Atomic and molecular adsorption on Ir(1 1 1). Journal of Physical Chemistry B 108, 987-994.
32. Mavrikakis, M., Hammer, B., Nørskov, J.K., 1998. Effect of strain on the reactivity of metal surfaces. Physical Review Letters 81, 2819-2822.
33. Mavrikakis, M., Stoltze, P., Narskov, J.K., 2000. Making gold less noble. Catalysis Letters 64, 101-106.
34. Mavrikakis, M., Rempel, J., Greeley, J., Hansen, L.B., Nerskov, J.K., 2002. Atomic and molecular adsorption on Rh(1 1 1). Journal of Chemical Physics 117, 6737-6744.
35. McWeeny, R., Sutcliffe, B.T., 1969. Methods of Molecular Quantum Mechanics, Academic Press, London.
36. Medlin, J.W., Barteau, M.A., Vohs, J.M., 2000. Oxametallacycle formation via ring-opening of 1-epoxy-3-butene on Ag(1 1 0): a combined experimental/theoretical approach. Journal of Molecular Catalysis A - Chemistry 163, 129-145.
37. Medlin, J.W., Sherrill, A.B., Chen, J.G., Barteau, M.A., 2001. Experimental and theoretical probes of the structure of Oxametallacycle intermediates derived from 1-Epoxy-3-butene on Ag(1 1 0). Journal of Physical Chemistry B 105, 3769-3775.
38. Michaelides, A., Liu, Z.-P., Zhang, C.J., Alavi, A., King, D.A., Hu, P., 2003. Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces. Journal of the American Chemical Society 125, 3704-3705.
39. Morikawa, Y., Iwata, K., Nakamura, J., Fujitani, T., Terakura, K., 1999. Ab initio study of surface structural changes during methanol synthesis over Zn/Cu(1 1 1). Chemical Physics Letters 304, 91-97.
40. Nørskov, J.K., Bligaard, T., Logadottir, A., Bahn, S., Hansen, L.B., Bollinger, M., Bengaard, H., Hammer, B., Sljivancanin, Z., Mavrikakis, M., Xu, Y, Dahl, S., Jacobsen, C.J.H., 2002. Universality in heterogeneous catalysis. Journal of Catalysis 209, 275-278.
41. Ovesen, C.V., Clausen, B.S., Hammershøi, B.S., Steffensen, G., Askgaard, T., Chorkendorff, I., Nørskov, J.K., Rasmussen, P.B., Stoltze, P., Taylor, P, 1996. Kinetics of the water-gas shift reaction at high pressures. Journal of Catalysis 158, 170-180.
42. Ovesen, C.V., Clausen, B.S., Schiotz, J., Stoltze, P., Topsoe, H., Nørskov, J.K., 1997. Kinetic implications of dynamical changes in catalyst morphology during methanol synthesis over Cu/ZnO catalysts. Journal of Catalysis 168, 133-142.
43. Perdew, J.P., Zunger, A., 1981. Self-interaction correction to density-functional approximations for many-electron systems. Physical Review B 23, 5048-5079.
44. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., Fiolhais, C., 1992. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Physical Review B 46, 6671-6687.
45. Perdew, J.P., Burke, K., Emzerhof, M., 1996. Generalized gradient approximation made simple. Physical Review Letters 77, 3865-3868.
46. Sriramalu, S., Jarvi, T.D., Stuve, E.M., 1998. A kinetic analysis of distinct reaction pathways in methanol electrocatalysis on Pt(1 1 1) Electrochimica Acta 44, 1127-1134.
47. 2. Physical Review Letters 78, 1500-1503.
48. Stampfl, C., Scheffler, M., 1999. Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces. Surface Science 433-435, 119-126.
49. Stewart, W.E., Caracotsios, M., Sorensen, J.P., 1992. Parameter-estimation from multiresponse data. A.I.Ch.E. Journal 38, 641-650.
50. Truhlar, D.G., Morokuma, K., 1999. Transition State Modeling for Catalysis, Oxford University Press, Washington DC.
51. Vosko, S.H., Wilk, L., Nusair, M., 1980. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Canadian Journal of Physics 58, 1200-1211.
52. 3Sn(1 1 1) Journal of Chemical Physics 114, 4663-4668.
53. 2 on Cu(1 0 0). Physical Review Letters 73, 1404-1407.
54. Wintterlin, J., Zambelli, T., Trost, J., Greeley, J., Mavrikakis, M., 2003. Atomic-scale evidence for an enhanced catalytic reactivity of stretched surfaces. Angewandte Chemie International Edition 42, 2850-2853.
55. 2 on Cu(1 1 1): thermochemistry, reaction barrier and the effect of strain. Surface Science 494, 131-144.
56. 2 molecular precursors on Cu: the effect of steps. Surface Science 538, 219-232.
57. 2 on Pt-Co and Pt-Fe alloys. Journal of the American Chemical Society 126, 4717-4725.
58. Zhang, Y., Yang, W., 1998. Comment on "Generalized gradient approximation made simple". Physical Review Letters 80, 890-890.