Information Entropy of Catalytic Reaction

Abstract

The indices based of information entropy are widely used as structural descriptors in chemistry. The change in information entropy in a chemical reaction is calculated as the deference between the values that correspond to the ensemble of products and ensemble of reactants. For the generalized scheme of a catalytic reaction, we derived the analytical expressions that connect its information entropy with the parameters of separate stages and corresponding summative equation. As found, the sum of the parameters of separate stages is proportional to the information entropy change in the formal non-catalytic reaction, and the fraction of the atoms of reacting (forming) molecules in the ensemble of initial substances (or products).