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Kinetic theory of chemical reactions on crystal surfaces

Author

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  • Aoki, Kazuo
  • Giovangigli, Vincent

Abstract

A kinetic theory describing chemical reactions on crystal surfaces is introduced. Kinetic equations are used to model physisorbed-gas particles and chemisorbed particles interacting with fixed potentials and colliding with phonons. The phonons are assumed to be at equilibrium and the physisorbed-gas and chemisorbed species equations are coupled to similar kinetic equations describing crystal atoms on the surface. An arbitrary number of gaseous species, surface species and heterogeneous chemical reactions are considered and the species may be polyatomic. A kinetic entropy is introduced for the coupled system and the H theorem is established. Using a fluid scaling and a Chapman–Enskog method, fluid boundary conditions are derived from the kinetic model and involve complex surface chemistry as well as surface tangential multicomponent diffusion.

Suggested Citation

  • Aoki, Kazuo & Giovangigli, Vincent, 2021. "Kinetic theory of chemical reactions on crystal surfaces," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 565(C).
    • Handle: RePEc:eee:phsmap:v:565:y:2021:i:c:s0378437120308712
    DOI: 10.1016/j.physa.2020.125573
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    References listed on IDEAS

    as
    1. Ern, Alexandre & Giovangigli, Vincent, 1998. "The kinetic chemical equilibrium regime," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 260(1), pages 49-72.
    2. Rossani, A., 2002. "Generalized kinetic theory of electrons and phonons," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 305(1), pages 323-329.
    Full references (including those not matched with items on IDEAS)

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