Adsorption Mechanism of Benzene Alkylation System Catalyzed by an Acid Catalyst: Effect of Pressure

Alkylbenzene is an important chemical intermediate, and its industrial production is mainly through the alkylation reaction of benzene and olefin under the action of an acid catalyst. In this article, the adsorption mechanism of benzene/propylene binary in HY zeolite was first revealed by Monte Carlo molecular simulation. It was found that the adsorption mechanism of benzene and propylene changes at the adsorbate loading of 36 molecules/UC, and benzene plays a dominant role. Below this loading, the adsorption sites of benzene and propylene mainly occupy the "ideal" adsorption sites, and benzene has a "first-hand advantage" toward those sites. Above 36 molecules/UC, benzene and propylene coform "molecular clusters" in the supercage of HY, resulting in the enhanced localization of adsorbates, suggesting that at low and intermediate adsorbate loadings the adsorption property is expected to effectively improve by introducing more superior adsorption sites. However, above 36 molecules/UC, the interaction between adsorbents in the clusters becomes dominant. At this point, it is critical to change the cage-like structure of the micropore and introduce more mesopore to facilitate the disintegration of adsorbates clusters and reduce the steric resistance so that the advantage of adsorption sites can be brought into play. These results lay the foundation for optimizing the operating conditions of alkylation reactions and can be further used to explain the effect of loading on similar adsorption separation or catalytic systems, such as catalytic cracking.