Crystallite-Scale Approach To Predict the Oxygen Storage Capacity of a Three-Way Catalyst for Natural Gas Applications

A model incorporating crystallite-scale features of a catalyst is developed to predict the oxygen storage capacity (OSC) of a Pd-containing three-way catalyst. The model predicts the effect of Pd crystallite size, Pd–ceria interfacial contact, and Pd dispersion on the spillover and reverse-spillover of oxygen between Pd and ceria, and the resulting OSC with H2 and CH4 as reductants. Consistent with the experimental findings, the model predicts...