Simulating adsorption of n-heptane in the Pt/Al2O3 model: Influence of platinum

The molecular modeling method refered to in the literature as Grand Canonical Monte Carlo was used to analyze the phenomenon of n-heptane adsorption on the Pt/γ-Al2O3 catalyst. In order to describe relevant interactions, use was made of the forcefield methods (UFF and CVFF). With the conditions adopted for the purpose of the study, Pt was found to exert an advantageous effect on the adsorption of n-heptane. The number of adsorbed molecules was related to the content of the noble metal, and the relation was directly proportional, when temperature and pressure were constant. The contribution of Pt was most distinct at 573 K and 100 kPa.