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

ABSTRACT: Solid state (ss-) ²⁷Al NMR is one of the most valuable tools for the experimental characterization of zeolites, owing to its high sensitivity and the detailed structural information which can be extracted from the spectra. Unfortunately, the interpretation of ss-NMR is complex and the determination of aluminum distributions remains generally unfeasible. As a result, computational modelling of ²⁷Al ss-NMR spectra has grown increasingly popular as a means to support experimental characterization. However, a number of simplifying assumptions are commonly made in NMR modelling, several of which are not fully justified. In this work, we systematically evaluate the effects of various common models on the prediction of ²⁷Al NMR chemical shifts in zeolites CHA and

SUBMITTER: Lei C 

PROVIDER: S-EPMC10466278 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature