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  • AIP Publishing  (5)
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  • AIP Publishing  (5)
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  • 1
    Online Resource
    Online Resource
    About surface reaction kinetics on probabilistic and fractal substrates
    AIP Publishing ; 1999
    In:  The Journal of Chemical Physics Vol. 111, No. 10 ( 1999-09-08), p. 4743-4755
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 111, No. 10 ( 1999-09-08), p. 4743-4755
    Abstract: Two models of bimolecular surface reactions A+(1/n)Bn⟶ lim surfacecatalystAB (n=1,2) occurring on irregular substrates (probabilistic supports and Sierpinski carpets) are investigated by means of Monte Carlo Simulations. Steady-state regimes controlled by the reaction exhibit fractal kinetics features which are compared to those observed when these reactions are simulated on a regular lattice. Noninteger rate orders and modifications of the phase diagram (case n=2) are presented as a function of the concentration of the inactive sites of the surface. These fractal kinetics properties are tentatively interpreted in terms of structural specifics that characterize the ramification of both the substrate and the reactive adsorbate.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.479237
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1999
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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    Online Resource
  • 2
    Online Resource
    Online Resource
    Isotopic mixing in surface reactions
    AIP Publishing ; 1992
    In:  The Journal of Chemical Physics Vol. 96, No. 5 ( 1992-03-01), p. 4014-4022
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 96, No. 5 ( 1992-03-01), p. 4014-4022
    Abstract: The isotopic exchange surface reaction A2+B2→2nAB+(1−n)A2+(1−n)B2 is investigated within (i) a model with direct dissociative adsorption and (ii) models with one-site (or bridged) molecular adsorption precursor states. These three kinetic schemes involve the various associative desorption mechanisms as well as the diffusion of the adatoms and, possibly, of the admolecules at the surface. The effect of these diffusions on the equilibration coefficients is discussed within the pair-mean-field approximation and, when possible, by means of Monte Carlo simulations.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.461851
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1992
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 3
    Online Resource
    Online Resource
    Substrate effects on the fractal kinetics of a simple surface reaction
    AIP Publishing ; 2001
    In:  The Journal of Chemical Physics Vol. 115, No. 16 ( 2001-10-22), p. 7705-7712
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 115, No. 16 ( 2001-10-22), p. 7705-7712
    Abstract: The reversible monomer–monomer model occurring without diffusion on irregular substrates (probabilistic supports and Sierpinski carpets) is investigated by means of Monte Carlo simulations. The strong influence of the catalyst surface structure on the kinetics of the reaction and its fractal like features such as noninteger reaction rate orders is investigated for steady-state regimes controlled by the reaction. We succeed in separating the dependence of the reaction rate orders on adsorbate cluster parameters from that on bare surface geometry specifics. The inactivity ratio ρ appears to be the relevant parameter to characterize the bare surface structure effects on the Langmuir–Hinshelwood reaction kinetics.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.1404985
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2001
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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    Online Resource
  • 4
    Online Resource
    Online Resource
    Fractal kinetics and surface reactions
    AIP Publishing ; 1998
    In:  The Journal of Chemical Physics Vol. 108, No. 11 ( 1998-03-15), p. 4572-4581
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 108, No. 11 ( 1998-03-15), p. 4572-4581
    Abstract: Simple models of bimolecular surface reactions occurring on a regular lattice are investigated by means of Monte-Carlo simulations. Fractal kinetics, observed in various steady-state regimes, appear to be due to the fractal nature of the adsorbate clusters generated by the microscopic mechanisms of the kinetic scheme. Two-site mechanism rates involve anomalous orders which are tentatively assigned to cluster properties defined in terms of 2d-percolation specifics.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.475868
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1998
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 5
    Online Resource
    Online Resource
    Kinetic phase transitions in a surface reaction model with local interactions
    AIP Publishing ; 1991
    In:  The Journal of Chemical Physics Vol. 94, No. 1 ( 1991-01-01), p. 777-780
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 94, No. 1 ( 1991-01-01), p. 777-780
    Abstract: The steady-state properties of the CO oxidation on a catalyst surface are investigated by Monte Carlo simulations. We extend the irreversible model of Ziff, Gulari, and Barshad [Phys. Rev. Lett. 56, 2553 (1986)] by means of adsorption probabilities depending on the instantaneous local coverages. We almost follow Kaukonen and Nieminen [J. Chem. Phys. 91, 4380 (1989)] simulation procedure. It results in a qualitative change in the original phase diagram with, especially, the vanishing of the second order phase transition of the adsorbate. We also show how the addition of the diffusion of CO in our simulations shifts the transition points obtained so far.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.460346
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1991
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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