Understanding the structural properties of zeolites for isobutane alkylation based on adsorption/diffusion behaviors

Abstract

Although zeolites are well-accepted as environmentally friendly catalysts for the isobutane alkylation, the structure-performance relationship between C4 reactants (isobutane and butene) and zeolites is less reported. Herein, the adsorption and diffusion behaviors of C4 reactants on zeolites with different topologies were investigated using configuration bias Monte Carlo (CBMC) and molecular dynamics (MD) simulations under experimental conditions in 348 K and 2.5 MPa. It is revealed that surface area, largest cavity diameter, and pore limiting diameter are the most relevant structural parameters for zeolites to determine the adsorption and diffusion of C4 reactants. In addition, the dimensions of the zeolitic channels can also affect the selectivity of isobutane to butene and the diffusion of C4 reactants, thereby affecting the process of isobutane alkylation reaction. This work can provide a good reference for the design of novel zeolites for isobutane alkylation.