463395 Molecular Insight into Water Effects in a Stable Metal-Organic Framework: An in-situ Experimental and Molecular Modeling Analysis

Monday, November 14, 2016: 5:20 PM
Cyril Magnin II (Parc 55 San Francisco)
Nicholas C. Burtch1, Cody R. Morelock1, Yang Jiao1, Jurn Heinen2, Julian T. Hungerford1, Andrey A. Yakovenko3, Wenqian Xu3, David Dubbeldam2 and Krista S. Walton1, (1)School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA, (2)Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, Netherlands, (3)X-ray Science Division, Argonne National Laboratory, Argonne, IL

Competitive water adsorption can have an important impact on metal-organic framework (MOF) performance properties. This can range from occupying active sites in catalytic reactions to co-adsorbing at the most favorable adsorption sites for gas separation and storage applications. The novel question addressed in this work is: for a MOF that is stable after moisture exposure, what are the reversible, loading-dependent structural changes that occur during water adsorption?

To explore this question, a combination of in situ synchrotron powder diffraction analysis and molecular simulation techniques are applied to provide insight into the important role of loading-dependent water effects in the stable Zn-DMOF-TM structure. Through this analysis, insight into changes to crystallographic lattice parameters, water siting information, and water-induced defect incorporation are obtained. Overall, this work shows that even for stable MOFs that maintain their porosity and crystallinity characteristics after water exposure, important molecular-level structural changes can still occur during water adsorption.

Extended Abstract: File Not Uploaded
See more of this Session: Plenary Session: Adsorption and Ion Exchange II - Fundamentals
See more of this Group/Topical: Separations Division