Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI
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Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI
The Sauer group has succeeded in applying accurate wave-function methods (MP2, Coupled Cluster) to the interaction of water molecules with Brønsted acid sites in zeolites and has reached agreement with experimental heats of adsorption within chemical accuracy limits (± 4 kJ/mol). The results demonstrate the weaknesses of the commonly applied computational protocol which is based on density functional theory. For adsorption of two water molecules, the figure illustrates that density functional theory (PBE+D) not only overestimates the adsorption energy, but also overstabilises ion-pair structures.
H. Windeck, F. Berger, J. Sauer, Phys. Chem. Chem. Phys., 2024,26, 23588-23599
(https://doi.org/10.1039/D4CP02851A)
This article is part of the PCCP 25th Anniversary Issue and of the 2024 PCCP HOT Articles themed collection.