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Spectroscopic and computational characterizations of alkaline-earth- and heavy-metal-exchanged natrolites

Liu,D, Chen,X, Ma,Y, Liu,Z, Vogt,T and Lee,Y 2014, Spectroscopic and computational characterizations of alkaline-earth- and heavy-metal-exchanged natrolites, ChemPlusChem, vol. 79, no. 8, pp. 1096-1102, doi: 10.1002/cplu.201402114.

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Title Spectroscopic and computational characterizations of alkaline-earth- and heavy-metal-exchanged natrolites
Author(s) Liu,DORCID iD for Liu,D orcid.org/0000-0001-6875-419X
Chen,X
Ma,Y
Liu,Z
Vogt,T
Lee,Y
Journal name ChemPlusChem
Volume number 79
Issue number 8
Start page 1096
End page 1102
Total pages 7
Publisher Wiley
Place of publication London, Eng.
Publication date 2014-08
ISSN 2192-6506
Keyword(s) alkaline earth metals
host-guest systems
micro-Raman spectroscopy
natrolites
synchrotron infrared spectroscopy
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
AUGMENTED-WAVE METHOD
VIBRATIONAL-SPECTRA
NEUTRON-DIFFRACTION
WATER
ZEOLITES
BEHAVIOR
RAMAN
Summary Synchrotron infrared (IR) and micro-Raman spectra of natrolites containing alkaline-earth ions (Ca2+, Sr2+, and Ba2+) and heavy metals (Cd2+, Pb2+, and Ag+) as extra-framework cations (EFCs) were measured under ambient conditions. Complementing our previous spectroscopic investigations of natrolites with monovalent alkali metal (Li+, Na+, K+, Rb +, and Cs+) EFCs, we establish a correlation between the redshifts of the frequencies of the 4-ring and helical 8-ring units and the size of the EFCs in natrolite. Through ab initio calculations we have derived structural models of Ca2+- and Ag+-exchanged natrolites with hydrogen atoms, and found that the frequency shifts in the H - O - H bending mode and the differences in the O - H stretching vibration modes can be correlated with the orientations of the water molecules along the natrolite channel. Assuming that the members of a solid solution series behave as an ideal mixture, we will be able to use spectroscopy to probe compositions. Deviation from ideal behavior might indicate the occurrence of phase separation on various length scales. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Language eng
DOI 10.1002/cplu.201402114
Field of Research 020503 Nonlinear Optics and Spectroscopy
Socio Economic Objective 840199 Mineral Exploration not elsewhere classified
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2014, Wiley
Persistent URL http://hdl.handle.net/10536/DRO/DU:30072296

Document type: Journal Article
Collection: Institute for Frontier Materials
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