Response of Hydrogen-Bonded Brønsted Acid Sites in ZSM-5 to Adsorption and H/D Exchange of Hydrocarbons
Hubert Koller,
Michael Hunger
Abstract:The interaction and H/D exchange of free and hydrogen-bonded Bro̷ nsted acid sites (BAS) of zeolite ZSM-5 (Si/Al = 14) with n-hexane were investigated by 1 H MAS NMR spectroscopy and DFT cluster model calculations. Three model sites were selected from the greater variety of possible BAS locations for model calculations to represent free BAS (Al12-O26(H)-Si12, site I) and strong (Al2-O7(H)-Si6, site II) or weakly hydrogen-bonded (Al5-O12(H)-Si4, site III) BAS. The molecule interacts with the BAS via van der Waa… Show more
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