The location of para-xylene in the pores of a model ferrierite catalyst: a powder diffraction and computational study

摘要

The adsorption site for p-xylene in ferrierite has been located using both powder diffraction (neutron and synchrotron X-ray) and energy minimization simulations. The latter also have been able to locate the low energy sites for the bridging hydroxyl acid sites (OD) in the framework. Evidence is found for appreciable structural changes which occur around the sorbed molecule.