Issue 13, 2015

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
13 Oct 2014
Accepted
20 Nov 2014
First published
20 Nov 2014

Dalton Trans., 2015,44, 5978-5984

Author version available

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

S. A. Wells, K. M. Leung, P. P. Edwards and A. Sartbaeva, Dalton Trans., 2015, 44, 5978 DOI: 10.1039/C4DT03150D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements