Abstract:
The single-event micro-kinetic model of catalytic reforming was studied based on the classical bi-functional catalytic reforming mechanism. Boolean relation matrix and its diagonal elements were employed to describe the reaction species, and the elementary reaction steps were represented by the Boolean relation matrix operation. The reaction network of catalytic reforming was then constructed. The rate coefficient of an elementary step was separated into single-event rate coefficients and single-event numbers based on the single event concept. The global symmetry numbers of reactants and activated complexes were calculated by labeling the same atoms in the molecules. The single-event number is equaled to the ratio of global symmetry numbers of reactant and activated complex. The algorithm for single-event number calculation of elementary steps was developed, and automatic calculation of single-event number was achieved. At the end, examples were given to explain how to compute the single-event numbers. The results provide the foundation for establishing the single-event micro-kinetic model of catalytic reforming.