NMR crystallography of monovalent cations in inorganic matrixes: Li⁺ siting and the local structure of Li⁺ sites in ferrierites

Abstract

(7)Li-(7)Li correlation MAS NMR spectroscopy, interpreted using periodic DFT including molecular dynamics conformational sampling of Li(+) sites, is employed to obtain the siting of Li(+) at exchangeable positions of ferrierites and the local structure of these Li(+) sites. The former is controlled by the Al siting in the zeolite framework.