Flexibility windows in faujasite with explicit water and methanol extra-framework content

Stephen A. Wells, Ka Ming Leung, Peter P. Edwards, Asel Sartbaeva

Research output: Contribution to journalArticle

10 Citations (Scopus)
152 Downloads (Pure)

Abstract

We present geometric simulations on a zeolite framework (faujasite) with extra-framework methanol and water contents explicitly present. We distinguish the intrinsic flexibility window of the framework from the newly defined extrinsic window limited by host-guest steric interactions. The extrinsic flexibility window can be limited not only in compression, but also in expansion, as the beta-cages in a maximally expanded framework lack the flexibility to adapt bulky contents such as a combination of methanol and water molecules. Our simulations suggest a reinterpretation of extra-framework content nominally refined as water sites in compression experiments.
Original languageEnglish
Pages (from-to)5978-5984
JournalDalton Transactions
Volume44
Issue number13
Early online date20 Nov 2014
DOIs
Publication statusPublished - 17 Apr 2015

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