Abstract
We investigated the Diels-Alder (DA) reaction between furan and methyl acrylate over Lewis acidic Sn-Beta zeolite exchanged with Li, Na, K, Be, Mg and Ca cations by using density functional calculations. Sn-Beta requires lower barrier compared to uncatalyzed system due to its higher charge transfer from the furan to the adsorbed methyl acrylate, at the transition state. The catalytic activity for the CC bond formation in DA reaction can be altered by the exchange of cations in Sn-Beta. The catalytic activity of different tetravalent metal centers (Zr and Hf) substituted into Li-Sn-Beta is finally compared and found to be similar.
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