4.7 Article

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

Journal

MICROPOROUS AND MESOPOROUS MATERIALS
Volume 341, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.micromeso.2022.112040

Keywords

Isobutane alkylation; Zeolite; Molecular simulations; Adsorption; Diffusion

Funding

  1. National Natural Science Foundation of China [91434108]

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This study investigates the adsorption and diffusion behaviors of C4 reactants on zeolites with different topologies, revealing that the surface area, largest cavity diameter, and pore limiting diameter are crucial structural parameters determining the adsorption and diffusion of C4 reactants. Additionally, the dimensions of zeolitic channels also influence the selectivity of isobutane to butene and the diffusion of C4 reactants.
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.

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