129Xe NMR chemical shifts in zeolites: Effect of loading studied by Monte Carlo simulations

Vishwas Gupta, D. Kim, H. T. Davis, Alon V McCormick

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8 Scopus citations

Abstract

The NMR chemical shift of 129Xe adsorbed in the cavities and channels of zeolites depends on the crystal type (structure and chemistry) and on the loading of Xe. The dependence of the 129Xe shift on Xe loading has frequently been interpreted qualitatively in terms of increasing Xe-Xe interactions, but this dependence can be quantitatively and predictively modeled using computer simulations. We show that Monte Carlo simulations of Xe inside Omega, mordenite, AlPO4-5, L, Y, ZK-4, silicalite, and VPI-5 give Xe-Xe pair correlation functions that are entirely consistent with the shift behavior reported in the literature. The sensitivity of the shift dependence on loading correlates well with the calculated accessible volume; this correlation distinguishes zeolites even with similar unidirectional channels and indicates that an estimate of the available porosity of a zeolite can be made from such data. There is reasonable (but not in all cases quantitative) agreement between the predicted and experimental zeolite shift contribution.

Original languageEnglish (US)
Pages (from-to)129-137
Number of pages9
JournalJournal of Physical Chemistry B
Volume101
Issue number2
DOIs
StatePublished - Jan 9 1997

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