Calculating the True and Observed Rates of Complex Heterogeneous Catalytic Reactions

• Published in: Russian Journal of Physical Chemistry A Vol. 92; no. 6; pp. 1107 - 1114
• Main Authors: Avetisov, A. K., Zyskin, A. G.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.06.2018; Springer Nature B.V
• Subjects: Algorithms; Catalysis; Catalysts; Chemistry; Chemistry and Materials Science; Mass transfer; Mathematical analysis; Physical Chemistry; Stoichiometry; Temperature dependence; To the 100Th Anniversary of the Karpov Institute of Physical Chemistry; diffusion stoichiometry; steady-state complex reactions; key substances
• ISSN: 0036-0244; 1531-863X
• DOI: 10.1134/S003602441806002X

Equations of the theory of steady-state complex reactions are considered in matrix form. A set of stage stationarity equations is given, and an algorithm is described for deriving the canonic set of stationarity equations with appropriate corrections for the existence of fast stages in a mechanism. A formula for calculating the number of key compounds is presented. The applicability of the Gibbs rule to estimating the number of independent compounds in a complex reaction is analyzed. Some matrix equations relating the rates of dependent and key substances are derived. They are used as a basis to determine the general diffusion stoichiometry relationships between temperature, the concentrations of dependent reaction participants, and the concentrations of key reaction participants in a catalyst grain. An algorithm is described for calculating heat and mass transfer in a catalyst grain with respect to arbitrary complex heterogeneous catalytic reactions.