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Density functional theory meta GGA study of water adsorption in MIL-53(Cr)

Published online by Cambridge University Press:  16 July 2019

E. Cockayne Open the ORCID record for E. Cockayne [Opens in a new window]
E. Cockayne*
Affiliation:
Materials Measurement Science Division, Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

We use density functional theory meta-generalized gradient approximation TPSS + D3(BJ) + U + J calculations to investigate the energetics and geometry of water molecules in the flexible metal-organic framework material Materials of Institut Lavoisier (MIL)-53(Cr) as a function of cell volume. The critical concentration of water to cause the transition from the large pore (lp) to the narrow pore (np) structure is estimated to be about 0.13 water molecule per Cr. At a concentration x = 1 water molecule per Cr, the zero-temperature np and lp configurations each have a hydrogen bond between the H of each framework hydroxyl group and water oxygen (OW). At intermediate volumes, water dimer-like configurations are observed. A concentration x = 1.25 leads to hydrogen bonding between water molecules in the np phase that is absent for x = 1. Our results suggest possible mechanisms for pore closing in hydrated MIL-53(Cr).

Keywords

MIL-53(Cr)Hydrated MIL-53(Cr)MOFsWater adsorption structures
Type
Technical Article
Information
Powder Diffraction , Volume 34 , Issue 3 , September 2019 , pp. 227 - 232
Copyright
Copyright © International Centre for Diffraction Data 2019 

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