Applied molecular simulations over FER-, TON- and AEL-type zeolites

Share/Save/Bookmark

Domokos, L. and Lefferts, L. and Seshan, K. and Lercher, J.A. (2001) Applied molecular simulations over FER-, TON- and AEL-type zeolites. Journal of Catalysis, 203 . pp. 351-361. ISSN 0021-9517

[img] PDF
Restricted to UT campus only
: Request a copy
544kB
Abstract: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.
Item Type:Article
Copyright:© 2001 Elsevier
Faculty:
Science and Technology (TNW)
Research Group:
Link to this item:http://purl.utwente.nl/publications/37436
Official URL:http://dx.doi.org/10.1006/jcat.2001.3338
Export this item as:BibTeX
EndNote
HTML Citation
Reference Manager

 

Repository Staff Only: item control page

Metis ID: 204817