Complex Heterogeneous Catalytic Reactions.
Some Aspects of Simulation

A. G. Zyskin^z and A. K. Avetisov

Karpov Institute of Physical Chemistry (RF State Research Center), Moscow, Russia

Received May 13, 2008

Abstract—Heterogeneous catalytic reactions take place by stage mechanisms. The existence of reactants and
products (at reactor input and output) and intermediates (not included in final equations of reactions) enables
to derive a series of linear algebraic equations observed in stationary conditions in each point of reactor and in
each point of catalyst grain. This “theory of stationary complex reactions” was developed first in the works of
J. Horiuti and M.I. Temkin. Accounting some relationships of this theory enables to derive the first integrals for
the set of the differential equations describing the zero–gradient reactors, flow reactors, and fluidized–bed reac-
tors. Their consideration in the internal diffusion processes results in the relationships of diffusion stoichiome-
try and similar relationships for the grain surface concentrations and temperature. All the said relationships
should be taken into account for calculation of the relevant reactors. Accounting the given relationships pro-
vides the correct solution of the relevant problem and reduces the order of the set of the differential equations
to be solved. Some calculation features and restrictions in solution of inverse kinetic problems arise also if the
mechanism of reactions involves reversible and equilibrium routes. This study systematizes the aforesaid issues
and indicates to applicability and importance of the features of complex heterogeneous catalytic reactions for
simulation of catalytic processes.

Key words: route, key substances, fast stages, fluidized catalyst bed, internal diffusion, methane conversion, dif-
fusion stoichiometry

DOI: 10.1134/S1023193509090043

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