Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI-Reference-Cited by-同舟云学术

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Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI

Published:2024 Issue: Volume: Page:
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Windeck Henning¹^ORCID,Berger Fabian¹^ORCID,Sauer Joachim¹²^ORCID

Affiliation:

1. Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin, Germany

2. Department of Physical and Macromolecular Chemistry and Charles University Centre of Advanced Materials, Charles University, 12843 Prague, Czech Republic

Abstract

Accurate predictions of the heat of water adsorption and the protonation state requires passing from density functional theory (PBE+D) to wavefunction methods (MP2).

Funder

Norddeutscher Verbund für Hoch- und Höchstleistungsrechnen

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP02851A

Reference104 articles.

1. Activation and conversion of alkanes in the confined space of zeolite-type materials

2. Genesis and Stability of Hydronium Ions in Zeolite Channels

3. Influence of Hydronium Ions in Zeolites on Sorption

4. Structure and solvation of confined water and water–ethanol clusters within microporous Brønsted acids and their effects on ethanol dehydration catalysis

5. Effects of Local Water Concentrations on Cyclohexanol Dehydration in H-BEA Zeolites

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