LAUSR

Abstract Branched alkanes are important parts of naphtha, and their conversions are related to the adsorption stabilities in the pore of zeolites. In this work, the adsorption stabilities of C7–C10 mono-branched alkanes in the pores of HY (ca. 0.74 nm) and HZSM-5 (ca. 0.55 nm) zeolites are investigated using DFT calculation. After excluding the effect of Bronsted acid by subtracting the adsorption energy on 8T cluster from the total adsorption energy, it is found that confinement effect plays an essential role in stabilizing mono-branched alkanes. With the increase in the carbon number of alkanes, there is gradual increase of adsorption energy on both HZSM-5 and HY zeolites. Moreover, in the narrow channel of HZSM-5 zeolite, the change of adsorption energy (ethyl-alkane  n -alkane) is completely different from that in the pore of HY zeolite (ethyl-alkane > methyl-alkane >  n -alkane), which is mainly due to confinement effect rather than effect of Bronsted acid. Methyl-alkanes prefer to stay in the pore of HZSM-5, while ethyl-alkanes and propyl-alkanes are more likely absorbed in the pore of HY zeolite. By analyzing the total electron densities of adsorbates, it is concluded that only when there is a certain distance between zeolite fragment and the adsorbate and low electron density region occupies the remaining space of the pore, the confinement effect is the strongest.