1H-31P HETCOR NMR elucidates the nature of acid sites in zeolite HZSM-5 probed with trimethylphosphine oxide.

Carlos Bornes Mariana Sardo Zhi Lin Jeffrey Amelse Auguste Fernandes Maria Filipa Ribeiro Carlos F G C Geraldes João Rocha Luís Mafra

Published in: Chemical communications (Cambridge, England) (2019)

Two-dimensional 1H-31P heteronuclear correlation NMR of trimethylphosphine oxide (TMPO) adsorbed in zeolites, in tandem with DFT calculations, challenges previous one-dimensional 31P NMR assignments, enabling the unambiguous discrimination of Brønsted and Lewis acid sites, extending the understanding of TMPO:Brønsted complexes formed with distinct stoichiometries at the HZSM-5 zeolite surface, and the proton-transfer mechanism.

Keyphrases

magnetic resonance
solid state
high resolution
density functional theory
molecular dynamics simulations
molecular dynamics
mass spectrometry