Adsorption And Hydrothermal Stability Of C₄ Hydrocarbon Catalytic Cracking Zeolite: Experiment, Simulation And Quantum Chemical Calcultion

Technology of catalytic cracking of C₄ olefin directly cracks C₄ olefin mixture to the important and widely used products propylene and ethene by the catalysis of ZSM-5 type zeolite, which has attracted lots of attentions all over the world.The adsorption of isobutene on Na_nZSM-5 with various Si/Al ratios has been investigated using molecular dynamic (MD) quench and grand canonical ensemble Monte Carlo simulation (GCMC). The results indicate that the adsorption amount decreases as the Si/Al ratio increases. At low loadings, isobutene molecules like to stay at the intersections of two type channels of Na_nZSM-5 type zeolite. However, at high loadings the extra isobutene molecules would stay at the straight and zigzag channels. The investigation of the interaction energy shows that in the case of the interaction energy in Na_nZSM-5 type zeolite, two energy peaks are observed. While only one peak in silicalite-1 type zeolite. This can be...