Abstract
The adsorption of 4,4′-bipyridine (44BPY) on the Bronsted acid sites of H-ZSM-5 zeolite is investigated by density functional calculations, at the B3LYP level, using two basis sets. The H-ZSM-5 straight channel is simulated by two 10-membered ring clusters (18Si, 2Al), saturated by hydrogen atoms (2−10T). Two different aluminum distributions were employed to study this adsorption. Because of the size of the systems considered, this study represents a significant challenge to quantum chemical methods if enough accuracy is required. The energetic and vibrational results for the species formed upon concerted interaction of bidentate 44BPY ligand via its both nitrogen lone pairs with the Bronsted acid sites in a straight channel of H-ZSM-5 zeolite are presented. The potential energy surface for double proton transfer from the zeolite (Z) to 44BPY shows only one minimum corresponding to the formation of a bidentate ion-pair complex (44BPYH22+/Z2−). The other bidentate complexes having either neutral (44BPY/Z) ...
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