Please use this identifier to cite or link to this item: https://doi.org/10.1021/nn900605u
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dc.titleAtomistic insight into adsorption, mobility, and vibration of water in ion- exchanged zeolite-like metal-organic frameworks
dc.contributor.authorNalaparaju, A.
dc.contributor.authorBabarao, R.
dc.contributor.authorZhao, X.S.
dc.contributor.authorJiang, J.W.
dc.date.accessioned2014-10-09T06:43:45Z
dc.date.available2014-10-09T06:43:45Z
dc.date.issued2009-09-22
dc.identifier.citationNalaparaju, A., Babarao, R., Zhao, X.S., Jiang, J.W. (2009-09-22). Atomistic insight into adsorption, mobility, and vibration of water in ion- exchanged zeolite-like metal-organic frameworks. ACS Nano 3 (9) : 2563-2572. ScholarBank@NUS Repository. https://doi.org/10.1021/nn900605u
dc.identifier.issn19360851
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/88568
dc.description.abstractThe adsorption, mobility, and vibration of water in ion-exchanged rho-zeolite-like metal-organic frameworks (ZMOFs) are investigated using atomistic simulations. Because of the high affinity for the ionic framework and nonframework ions, water is strongly adsorbed in rho-ZMOFs with a three-step adsorption mechanism. At low pressures, water is preferentially adsorbed onto Na+ ions, particularly at site II; with increasing pressure, adsorption occurs near the framework and finally in the large cage. Upon water adsorption, Na+ ions are observed to redistribute from site I to site II and gradually hydrated with increasing pressure. In Li-, Na-, and Cs- exchanged rho-ZMOFs, the adsorption capacity and isosteric heat decrease with increasing ionic radius attributed to the reduced electrostatic interaction and free volume. The mobility of water in Na-rho-ZMOF increases at low pressures but decreases upon approaching saturation. With sufficient amount of water present, the mobility of Na+ ions is promoted. The vibrational spectra of water in Na-rho-ZMOF exhibit distinct bands for librational motion, bending, and stretching. The librational motion has a frequency higher than bulk water due to confinement. With increasing loading and hence stronger coordinative attraction, the bending frequency shows a blue shift. Symmetric and asymmetric modes are observed in the stretching as a consequence of the strong water- ion interaction. This study provides a fundamental microscopic insight into the static and dynamic properties of water in charged ZMOFs and reveals the subtle interplay between water and nonframework ions. © 2009 American Chemical Society.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1021/nn900605u
dc.sourceScopus
dc.subjectAdsorption
dc.subjectAtomistic simulation
dc.subjectMetal-organic frameworks
dc.subjectMobility
dc.subjectVibration
dc.subjectWater
dc.typeArticle
dc.contributor.departmentCHEMICAL & BIOMOLECULAR ENGINEERING
dc.description.doi10.1021/nn900605u
dc.description.sourcetitleACS Nano
dc.description.volume3
dc.description.issue9
dc.description.page2563-2572
dc.identifier.isiut000269988600018
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