Determination of the optimal distribution of active centers in a multifunctional catalyst pellet using global searching combined with reduced-order modeling approach

Abstract

Abstract The problem of optimal distribution of two types of catalytic active sites for yield maximization is solved for a spherical porous catalyst pellet. The case where two consecutive chemical reactions with one reversible step following arbitrary kinetics occur under isothermal conditions is investigated numerically using the global searching technique. The constraints given by mass balances of the reactants within the pellet accounting both for internal and external mass transfer resistances are reduced by means of Proper Orthogonal Decomposition combined with Galerkin projection method. The applied computational procedure gives significant savings in calculation time as compared to classical discretization approach based on finite differences. Results demonstrate that particle microstructuring via optimal catalyst distribution within the pellet may constitute a powerful means of multistep process intensification.