Skeletal isomerization of 1-butene over zeolite catalysis: a computational study

Molecular Mechanics calculations were performed to study the shape selectivity properties of zeolites in the skeletal isomerization (SI) of 1-butene to isobutene. Medium pore zeolites were found suitable for being used as catalyst for SI reaction, even if the solely presence of a 10-membered ring channel is not sufficient for achieving high isobutene yield. The highest catalytic performances achieved with FER can be explained with the inhibition of the side-reactions through a restricted transition state selectivity .