Abstract
Porous zeolite catalysts have been widely used in the industry for the conversion of fuel-range molecules for decades. They have the advantages of higher surface area, better hydrothermal stability, and superior shape selectivity, which make them ideal catalysts for hydrocarbon cracking in the petrochemical industry. However, the catalytic activity and selectivity of zeolites for hydrocarbon cracking are significantly affected by the zeolite topology and composition. The aim of this review is to survey recent investigations on hydrocarbon cracking and secondary reactions in micro- and mesoporous zeolites, with the emphasis on the studies of the effects of different porous environments and active site structures on alkane adsorption and activation at the molecular level. The pros and cons of different computational methods used for zeolite simulations are also discussed in this review.
Highlights
Zeolites are microporous aluminosilicates with high surface area and crystallinity.They have been widely applied in many different fields, such as gas storage, water treatment, biomass upgrading, and oil refining, because of their strong acidity, excellent catalytic activity, shape selectivity, and hydrothermal stability
Studies have shown that the performance of zeolite catalysts for cracking reactions is determined by various factors, including the porous size and composition, e.g., the Si/Al ratio and the presence of other heteroatoms or extra-framework aluminum (EFAL) species [5,6,7,8,9,10,11,12]
Recent studies have adopted the hybrid quantum mechanics/molecular mechanics (QM/MM) method, in which only a small cluster encompassing the active center is described by quantum mechanics, while the rest of the zeolite framework is described by a classical force field
Summary
Zeolites are microporous aluminosilicates with high surface area and crystallinity. They have been widely applied in many different fields, such as gas storage, water treatment, biomass upgrading, and oil refining, because of their strong acidity, excellent catalytic activity, shape selectivity, and hydrothermal stability. On the other hand, using small cluster models can significantly reduce computational costs, but the unphysical boundary effect may lead to inaccurate results To address these issues, recent studies have adopted the hybrid quantum mechanics/molecular mechanics (QM/MM) method, in which only a small cluster encompassing the active center is described by quantum mechanics, while the rest of the zeolite framework is described by a classical force field. Recent studies have adopted the hybrid quantum mechanics/molecular mechanics (QM/MM) method, in which only a small cluster encompassing the active center is described by quantum mechanics, while the rest of the zeolite framework is described by a classical force field This hybrid scheme can take into account long-range van der Waals and electrostatic interactions in porous environments without significantly increasing computational costs [43,44].
Sign-in/Register to view highlights & summary 
Published Version (
Free)
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call