Quantum chemical calculations are reported for the interaction of water molecules with Brønsted sites in zeolites. Comparison is made with IR, NMR and neutron diffraction results. The conclusion is reached that isolated water molecules are molecularly adsorbed while there is an increased tendency of proton transfer for water in agreement with their increased basicity.<br/>We also consider hydrolysis of Si-O-Si and Si-O-Al bonds which lead to defective zeolite structures such as vicinal SiOH pairs or partial dealumination.<br/>

Interaction of water molecules with protonated zeolites: Ideal Brønsted site structure and beyond

2019 Fall National Meeting

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