메뉴 건너뛰기




Volumn 26, Issue 7-8, 2002, Pages 965-980

The role of adsorbate-layer nonuniformities in catalytic reactor design: Multiscale simulations for Co oxidation on Pt

Author keywords

CO oxidation; Continuum; Monte Carlo; Multiscale

Indexed keywords

ADSORPTION; CATALYSIS; COBALT; COMPUTER SIMULATION; DIFFUSION; MONTE CARLO METHODS; OXIDATION; PLATINUM; THERMODYNAMICS;

EID: 0037104852     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0098-1354(02)00021-2     Document Type: Article
Times cited : (25)

References (37)
  • 3
    • 0031199652 scopus 로고    scopus 로고
    • Catalytic ignition of methane/oxygen mixtures over platinum surfaces: Comparison of detailed simulations and experiments
    • Bui, P.-A., Vlachos, D. G., & Westmoreland, P. R. (1997). Catalytic ignition of methane/oxygen mixtures over platinum surfaces: comparison of detailed simulations and experiments. Surface Science, 385(2-3), L1029-L1034.
    • (1997) Surface Science , vol.385 , Issue.2-3
    • Bui, P.-A.1    Vlachos, D.G.2    Westmoreland, P.R.3
  • 5
    • 36549102964 scopus 로고
    • Steady and nonsteady rates of reaction in a heterogeneously catalyzed reaction: Oxidation of CO on platinum, experiments and simulations
    • Ehsasi, M., Matloch, M., Frank, O., Block, J. H., Christmann, K., Rys, F. S., & Hirschwald, W. (1989). Steady and nonsteady rates of reaction in a heterogeneously catalyzed reaction: oxidation of CO on platinum, experiments and simulations. Journal of Chemical Physics, 91(8), 4949-4960.
    • (1989) Journal of Chemical Physics , vol.91 , Issue.8 , pp. 4949-4960
    • Ehsasi, M.1    Matloch, M.2    Frank, O.3    Block, J.H.4    Christmann, K.5    Rys, F.S.6    Hirschwald, W.7
  • 6
    • 12044256185 scopus 로고
    • Random and cooperative sequential adsorption
    • Evans, J. W. (1993). Random and cooperative sequential adsorption. Reviews of Modern Physics, 65(4), 1281-1329.
    • (1993) Reviews of Modern Physics , vol.65 , Issue.4 , pp. 1281-1329
    • Evans, J.W.1
  • 8
    • 0034291472 scopus 로고    scopus 로고
    • First-principles-based Monte Carlo methodology applied to O/Rh(100)
    • Hansen, E. W., & Neurock, M. (2000). First-principles-based Monte Carlo methodology applied to O/Rh(100). Surface Science, 464, 91-107.
    • (2000) Surface Science , vol.464 , pp. 91-107
    • Hansen, E.W.1    Neurock, M.2
  • 9
    • 0001811061 scopus 로고
    • Odepack, a systematized collection of ODE solvers, Stepleman et al.
    • Amsterdam
    • Hindmarsh, A.C. (1983). Odepack, a systematized collection of ODE solvers, Stepleman et al., Scientific computing, Amsterdam, pp. 55-64.
    • (1983) Scientific Computing , pp. 55-64
    • Hindmarsh, A.C.1
  • 10
    • 0033613474 scopus 로고    scopus 로고
    • Dynamic Monte-Carlo simulations of reactions in heterogeneous catalysis
    • Jansen, A., & Lukkien, J. (1999). Dynamic Monte-Carlo simulations of reactions in heterogeneous catalysis. Catalysts Today, 53, 259-271.
    • (1999) Catalysts Today , vol.53 , pp. 259-271
    • Jansen, A.1    Lukkien, J.2
  • 11
    • 36549104952 scopus 로고
    • Role of local configurations in a Langmuir-Hinshelwood surface reaction: Kinetics and compensation
    • Kang, H. C., Jachimowski, T. A., & Weinberg, W. H. (1990). Role of local configurations in a Langmuir-Hinshelwood surface reaction: kinetics and compensation. Journal of Chemical Physics, 93(2), 1418-1429.
    • (1990) Journal of Chemical Physics , vol.93 , Issue.2 , pp. 1418-1429
    • Kang, H.C.1    Jachimowski, T.A.2    Weinberg, W.H.3
  • 12
    • 85000299164 scopus 로고
    • Modeling the kinetics of heterogeneous catalysis
    • Kang, H. C., & Weinberg, W. H. (1995). Modeling the kinetics of heterogeneous catalysis. Chemical Review, 95(3), 667-676.
    • (1995) Chemical Review , vol.95 , Issue.3 , pp. 667-676
    • Kang, H.C.1    Weinberg, W.H.2
  • 13
    • 0035936313 scopus 로고    scopus 로고
    • Validation of mesoscopic theories and their application to computing effective diffusivities
    • Lam, R., Basak, T., Vlachos, D. G., & Katsoulakis, M. A. (2001). Validation of mesoscopic theories and their application to computing effective diffusivities. Journal of Chemical Physics, 115(24), 11278-11288.
    • (2001) Journal of Chemical Physics , vol.115 , Issue.24 , pp. 11278-11288
    • Lam, R.1    Basak, T.2    Vlachos, D.G.3    Katsoulakis, M.A.4
  • 14
    • 4243116537 scopus 로고
    • Monte Carlo simulation of temperature-programmed desorption of coadsorbed species
    • Lombardo, S. J., & Bell, A. T. (1989). Monte Carlo simulation of temperature-programmed desorption of coadsorbed species. Surface Science, 224, 451-475.
    • (1989) Surface Science , vol.224 , pp. 451-475
    • Lombardo, S.J.1    Bell, A.T.2
  • 15
    • 0002042274 scopus 로고
    • A review of theoretical models of adsorption, diffusion, desorption, and reaction of gases on metal-surfaces
    • Lombardo, S. J., & Bell, A. T. (1991). A review of theoretical models of adsorption, diffusion, desorption, and reaction of gases on metal-surfaces. Surface Science Reports, 13(1-2), 1-72.
    • (1991) Surface Science Reports , vol.13 , Issue.1-2 , pp. 1-72
    • Lombardo, S.J.1    Bell, A.T.2
  • 16
    • 0031099522 scopus 로고    scopus 로고
    • Non-equilibrium effects on thermal desorption spectra
    • Meng, B., & Weinberg, W. H. (1997). Non-equilibrium effects on thermal desorption spectra. Surface Science, 374, 443-453.
    • (1997) Surface Science , vol.374 , pp. 443-453
    • Meng, B.1    Weinberg, W.H.2
  • 18
    • 0000536084 scopus 로고
    • Automatic selection of methods for solving stiff and nonstiff systems of ordinary differential equations
    • Petzold, L. R. (1983). Automatic selection of methods for solving stiff and nonstiff systems of ordinary differential equations. SIAM Journal on Scientific and Statistical Computing, 4, 136-148.
    • (1983) SIAM Journal on Scientific and Statistical Computing , vol.4 , pp. 136-148
    • Petzold, L.R.1
  • 21
    • 0037191682 scopus 로고    scopus 로고
    • Recent developments on multiscale, hierarchical modeling of chemical reactors
    • accepted
    • Raimondeau, S., & Vlachos, D.G. Recent developments on multiscale, hierarchical modeling of chemical reactors. Chemical Engineering Journal, accepted.
    • Chemical Engineering Journal
    • Raimondeau, S.1    Vlachos, D.G.2
  • 22
    • 0035841075 scopus 로고    scopus 로고
    • Monte Carlo algorithms for complex surface reaction mechanisms: Efficiency and accuracy
    • Reese, J., Raimondeau, S., & Vlachos, D. G. (2001). Monte Carlo algorithms for complex surface reaction mechanisms: efficiency and accuracy. Journal of Computational Physics, 173(1), 302-321.
    • (2001) Journal of Computational Physics , vol.173 , Issue.1 , pp. 302-321
    • Reese, J.1    Raimondeau, S.2    Vlachos, D.G.3
  • 23
    • 0038829400 scopus 로고
    • The bond-order conservation approach to chemisorption and heterogeneous catalysis: Applications and implications
    • D. D. Eley, H. Pines, & P. B. Weisz. San Diego: Academic Press Inc.
    • Shustorovich, E. (1990). The bond-order conservation approach to chemisorption and heterogeneous catalysis: applications and implications. In D. D. Eley, H. Pines, & P. B. Weisz, Advances in catalysis, vol. 37 (pp. 101-163). San Diego: Academic Press Inc.
    • (1990) Advances in Catalysis , vol.37 , pp. 101-163
    • Shustorovich, E.1
  • 24
    • 0003067461 scopus 로고
    • Adsorbate lateral interactions and islanding in surface reaction kinetics
    • Silverberg, M., & Ben-Shaul, A. (1989). Adsorbate lateral interactions and islanding in surface reaction kinetics. Surface Science, 214, 17-43.
    • (1989) Surface Science , vol.214 , pp. 17-43
    • Silverberg, M.1    Ben-Shaul, A.2
  • 25
    • 0000580630 scopus 로고
    • Hybrid treatment of spatio-temporal behavior in surface reactions with coexisting immobile and highly mobile reactants
    • Tammaro, M., Sabella, M., & Evans, J. W. (1995). Hybrid treatment of spatio-temporal behavior in surface reactions with coexisting immobile and highly mobile reactants. Journal of Chemical Physics, 103(23), 10277-10285.
    • (1995) Journal of Chemical Physics , vol.103 , Issue.23 , pp. 10277-10285
    • Tammaro, M.1    Sabella, M.2    Evans, J.W.3
  • 26
    • 0030209413 scopus 로고    scopus 로고
    • Reduction of detailed kinetic mechanisms for ignition and extinction of premixed hydrogen/air flames
    • Vlachos, D. G. (1996). Reduction of detailed kinetic mechanisms for ignition and extinction of premixed hydrogen/air flames. Chemical Engineering and Science, 51(16), 3979-3993.
    • (1996) Chemical Engineering and Science , vol.51 , Issue.16 , pp. 3979-3993
    • Vlachos, D.G.1
  • 27
    • 0031275154 scopus 로고    scopus 로고
    • Multiscale integration hybrid algorithms for homogeneous-heterogeneous reactors
    • Vlachos, D. G. (1997). Multiscale integration hybrid algorithms for homogeneous-heterogeneous reactors. American Institute of Chemical Engineering Journal, 43(11), 3031-3041.
    • (1997) American Institute of Chemical Engineering Journal , vol.43 , Issue.11 , pp. 3031-3041
    • Vlachos, D.G.1
  • 28
    • 0030244036 scopus 로고    scopus 로고
    • Catalytic ignition and extinction of hydrogen: Comparison of simulations and experiments
    • Vlachos, D. G., & Bui, P.-A. (1996). Catalytic ignition and extinction of hydrogen: comparison of simulations and experiments. Surface Science, 364(3), L625-L630.
    • (1996) Surface Science , vol.364 , Issue.3
    • Vlachos, D.G.1    Bui, P.-A.2
  • 29
    • 0034294394 scopus 로고    scopus 로고
    • Derivation and validation of mesoscopic theories for diffusion of interacting molecules
    • Vlachos, D. G., & Katsoulakis, M. A. (2000). Derivation and validation of mesoscopic theories for diffusion of interacting molecules. Physical Review Letters, 85(18), 3898-3901.
    • (2000) Physical Review Letters , vol.85 , Issue.18 , pp. 3898-3901
    • Vlachos, D.G.1    Katsoulakis, M.A.2
  • 30
    • 0001000232 scopus 로고
    • The effects of phase transitions, surface diffusion, and defects on surface catalyzed reactions: Oscillations and fluctuations
    • Vlachos, D. G., Schmidt, L. D., & Aris, R. (1990). The effects of phase transitions, surface diffusion, and defects on surface catalyzed reactions: oscillations and fluctuations. Journal of Chemical Physics, 93, 8306-8313.
    • (1990) Journal of Chemical Physics , vol.93 , pp. 8306-8313
    • Vlachos, D.G.1    Schmidt, L.D.2    Aris, R.3
  • 31
    • 0026413643 scopus 로고
    • The effect of phase transitions, surface diffusion, and defects on heterogeneous reactions: Multiplicities and fluctuations
    • Vlachos, D. G., Schmidt, L. D., & Aris, R. (1991). The effect of phase transitions, surface diffusion, and defects on heterogeneous reactions: multiplicities and fluctuations. Surface Science, 249, 248-264.
    • (1991) Surface Science , vol.249 , pp. 248-264
    • Vlachos, D.G.1    Schmidt, L.D.2    Aris, R.3
  • 33
    • 0001263467 scopus 로고
    • Kinetics of faceting of crystals in growth, etching, and equilibrium
    • Vlachos, D. G., Schmidt, L. D., & Aris, R. (1993b). Kinetics of faceting of crystals in growth, etching, and equilibrium. Physical Review B, 47, 4896-4909.
    • (1993) Physical Review B , vol.47 , pp. 4896-4909
    • Vlachos, D.G.1    Schmidt, L.D.2    Aris, R.3
  • 34
    • 0034229271 scopus 로고    scopus 로고
    • Simulations of the reaction kinetics on nanometer supported catalyst particles
    • Zhdanov, V., & Kasemo, B. (2000). Simulations of the reaction kinetics on nanometer supported catalyst particles. Surface Science Reports, 39(2-4), 29-104.
    • (2000) Surface Science Reports , vol.39 , Issue.2-4 , pp. 29-104
    • Zhdanov, V.1    Kasemo, B.2
  • 35
    • 0028273657 scopus 로고
    • Kinetic phase transitions in simple reactions on solid surfaces
    • Zhdanov, V. P., & Kasemo, B. (1994). Kinetic phase transitions in simple reactions on solid surfaces. Surface Science Reports, 20, 111-189.
    • (1994) Surface Science Reports , vol.20 , pp. 111-189
    • Zhdanov, V.P.1    Kasemo, B.2
  • 36
    • 0000175360 scopus 로고
    • Kinetic phase transitions in an irreversible surface-reaction model
    • Ziff, R. M., Gulari, E., & Barshad, Y. (1986). Kinetic phase transitions in an irreversible surface-reaction model. Physical Review Letters, 56(24), 2553-2556.
    • (1986) Physical Review Letters , vol.56 , Issue.24 , pp. 2553-2556
    • Ziff, R.M.1    Gulari, E.2    Barshad, Y.3
  • 37
    • 0032493250 scopus 로고    scopus 로고
    • A semiempirical quantum approach to the formation of carbon dioxide adsorbates on Pt(100) and Pt(111) cluster surfaces
    • Zinola, C. F., Gomis-Bas, C., Estiu, G. L., Castro, E. A., & Arvia, A. J. (1998). A semiempirical quantum approach to the formation of carbon dioxide adsorbates on Pt(100) and Pt(111) cluster surfaces. Langmuir, 14, 3901-3908.
    • (1998) Langmuir , vol.14 , pp. 3901-3908
    • Zinola, C.F.1    Gomis-Bas, C.2    Estiu, G.L.3    Castro, E.A.4    Arvia, A.J.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.