The need for operando modelling of 27Al NMR in zeolites: the effect of temperature, topology and water

Author:

Lei Chen1,Erlebach Andreas1,Brivio Federico1,Grajciar Lukáš1ORCID,Tošner Zdeněk1,Heard Christopher J.1ORCID,Nachtigall Petr1ORCID

Affiliation:

1. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, 128 43 Prague 2, Czech Republic

Abstract

Operando modelling of 27Al NMR in zeolites, showing the importance of hydration and dynamics in reproducing experimental data. Machine learning analysis obtains a simple correlation of chemical shielding which predicts chemical shifts accurately.

Funder

Grantová Agentura České Republiky

Univerzita Karlova v Praze

Ministerstvo Školství, Mládeže a Tělovýchovy

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

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