Ab initio investigation of the adsorption of benzene in mordenite

Abstract

The adsorption process of benzene in pure-silica and acid mordenite was calculated. For the adsorption in purely siliceous mordenite, in the LDA the forces between Hbenz and Ozero were found to be quite strong, fixing the molecule in its initial configuration, whereas using the GGA these forces are suppressed by a modification of the self-consistent potential at larger distances.