DENSITY FUNCTIONAL THEORY STUDY ONCATALYTIC CRACKING OF n-HEXANE ONHETEROPOLY ACID COMPARISON WITH FAUZEOLITE

摘要

In petroleum refining and petrochemical conversion, acid-catalyzed reactions of alkanes, including cracking, dehydrogenation, isomerization, and disproportionation is of significant importance. One reaction among those most thoroughly investigated is the cracking reaction. This one has the possibility for comparing experimental results with theory and the promising insight into the molecular mechanism of more complicated reactions. The key components of industrial petroleum cracking catalysts are solid proton-donor acids, including zeolites. Numerous researches concerning solid catalysts have been conducted due to their catalytic activity for the low-temperature reaction. What lies beneath the catalyst effectiveness is the strength of the acid. It influences both pathways and the nature of reacting species in the cracking reaction.