Analysis of the zeolite-catalyzed H-exchange reaction of methane using atom-in-molecule reactivity indexes

The H-exchange of methane in Faujasite is analyzed with the electronegativity equalization method (EEM). The polarization channels and their hardnesses are presented as promising tools for estimating the reactivity of acid zeolite-catalyzed reactions along the reaction coordinate. The influence of the Si/Al ratio and the Al and H distribution on the reaction mode hardness is investigated. The results are in agreement with the next nearest neighbors (NNN) principle, which stresses the importance of the number of Al atoms in the second coordination sphere as a key reactivity parameter.