The journal of physical chemistry letters
Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites.
Henning Windeck, Daniel Willimetz, Andreas Erlebach, Christopher J Heard, Lukáš Grajciar, Fabian Berger, Joachim Sauer
Published: 202610.1021/acs.jpclett.5c03794
Abstract
We model water adsorption at pairs of proximate Brønsted acid sites (BASs) in zeolites H-MFI, H-FAU, and H-CHA. We use machine-learning potentials to explore the potential energy surface, combined with quantum mechanical methods for chemically accura…
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