Applied Molecular Simulations over FER-, TON-, and AEL-Type Zeolites

• Published in: Journal of catalysis Vol. 203; no. 2; pp. 351 - 361
• Main Authors: Domokos, L, Lefferts, L, Seshan, K, Lercher, J.A
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier Inc 25-10-2001; Elsevier
• Subjects: AEL; Chemistry; diffusion; Exact sciences and technology; General and physical chemistry; Ion-exchange; molecular dynamics calculations; skeletal isomerization; Surface physical chemistry; TON; Zeolites: preparations and properties; AEL; TON; diffusion; skeletal isomerization; molecular dynamics calculations; Monte Carlo method; Catalytic reaction; Hydrocarbon; Isomerization; Molecular dynamics; Zeolite; Molecular sieve; Heterogeneous catalysis; Alkene; Simulation; Alkane; Benzenic compound; Diffusion; Butene; Ethylenic compound
• ISSN: 0021-9517; 1090-2694
• DOI: 10.1006/jcat.2001.3338

Interaction and transport of representative (un)saturated hydrocarbon molecules involved in the proposed reaction network of n-butene isomerization in zeolites FER, TON, and AEL have been studied by classic molecular modeling calculations. Docking of the guest molecules into the zeolite frameworks revealed that isomers up to eight carbon atoms can be located inside the pores without significant conformational restraints. FER and AEL zeolites showed higher stabilization compared with TON zeolites for di- and tribranched octanes proposed as intermediates for selective bimolecular mechanisms. Simulated diffusion profiles of such highly branched molecules showed large diffusion barriers, confirming their low uptake found in previous adsorption studies. Docking and diffusion calculations with coke precursors, such as benzene, naphthalene, and biphenyl, revealed that condensed ring structures are unlikely to be formed inside of the zeolite channels investigated.