TY - JOUR

T1 - Dynamics of the catalyst deactivation

T2 - tutorial experience with formalism of thermodynamics of non-equilibrium processes

AU - Parmon, V. N.

AU - Ostrovskii, N. M.

PY - 2020/10/1

Y1 - 2020/10/1

N2 - The catalytic process, during which the catalyst loses activity, is usually difficult for investigation and industrial application, especially when the life time of the catalyst is relatively long (10 to 104 h). Therefore, experimental studies of the deactivation kinetics are very expensive, and mathematical modeling and simulation of the deactivation mechanisms becomes more significant, even more than models of reaction mechanisms. In this paper we present an approach to developing and analysis of deactivation dynamics models based on formalism of thermodynamics of non-equilibrium processes. The simplest two step sequence mechanism of the target reaction is used for deriving and analyzing models of reversible and irreversible deactivation mechanisms corresponding to poisoning and coking phenomena. Differential equations for dynamics of the key deactivation intermediate and of the target reaction rate, as well as of the catalyst relative activity are derived and solved. It is shown that thermodynamic formalism coupled with classic kinetic consideration is useful for the analysis of optimal bond energy of key intermediate with the catalyst, which can provide low deactivation.

AB - The catalytic process, during which the catalyst loses activity, is usually difficult for investigation and industrial application, especially when the life time of the catalyst is relatively long (10 to 104 h). Therefore, experimental studies of the deactivation kinetics are very expensive, and mathematical modeling and simulation of the deactivation mechanisms becomes more significant, even more than models of reaction mechanisms. In this paper we present an approach to developing and analysis of deactivation dynamics models based on formalism of thermodynamics of non-equilibrium processes. The simplest two step sequence mechanism of the target reaction is used for deriving and analyzing models of reversible and irreversible deactivation mechanisms corresponding to poisoning and coking phenomena. Differential equations for dynamics of the key deactivation intermediate and of the target reaction rate, as well as of the catalyst relative activity are derived and solved. It is shown that thermodynamic formalism coupled with classic kinetic consideration is useful for the analysis of optimal bond energy of key intermediate with the catalyst, which can provide low deactivation.

KW - Catalyst deactivation

KW - Reaction dynamics

KW - Thermodynamic formalism

KW - REACTORS

KW - METHANE

KW - MECHANISMS

KW - EQUATION

UR - http://www.scopus.com/inward/record.url?scp=85090168565&partnerID=8YFLogxK

U2 - 10.1007/s11144-020-01855-z

DO - 10.1007/s11144-020-01855-z

M3 - Article

AN - SCOPUS:85090168565

VL - 131

SP - 37

EP - 55

JO - Reaction Kinetics, Mechanisms and Catalysis

JF - Reaction Kinetics, Mechanisms and Catalysis

SN - 1878-5190

IS - 1

ER -