NDLI: An experimental and computational study of CO2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks featuring open metal sites.

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An experimental and computational study of CO2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks featuring open metal sites.

Content Provider	Semantic Scholar
Author	Asgari, Mehrdad Jawahery, Sudi Bloch, Eric D. Hudson, Matthew R. Flacau, Roxana Vlaisavljevich, Bess Long, Jeffrey R. Brown, Craig M. Queen, Wendy L.
Copyright Year	2018
Abstract	We present a comprehensive investigation of the CO2 adsorption properties of an isostructural series of metal-organic frameworks, M-BTT (M = Cr, Mn, Fe, Cu; BTT3- = 1,3,5-benzenetristetrazolate), which exhibit a high density of open metal sites capable of polarizing and binding guest molecules. Coupling gas adsorption measurements with in situ neutron and X-ray diffraction experiments provides molecular-level insight into the adsorption process and enables rationalization of the observed adsorption isotherms. In particular, structural data confirms that the high initial isosteric heats of CO2 adsorption for the series are directly correlated with the presence of open metal sites and further reveals the positions and orientations of as many as three additional adsorption sites. Density functional theory calculations that include van der Waals dispersion corrections quantitatively support the observed structural features associated with the primary and secondary CO2 binding sites, including CO2 positions and orientations, as well as the experimentally determined isosteric heats of CO2 adsorption.
Starting Page	4579
Ending Page	4588
Page Count	10
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://pubs.rsc.org/en/content/articlepdf/2018/sc/c8sc00971f
Alternate Webpage(s)	https://pubs.rsc.org/en/content/articlepdf/2018/sc/c8sc00971f
Alternate Webpage(s)	https://ws680.nist.gov/publication/get_pdf.cfm?pub_id=925613
PubMed reference number	29899951v1
Alternate Webpage(s)	https://doi.org/10.1039/c8sc00971f
DOI	10.1039/c8sc00971f
Journal	Chemical science
Volume Number	9
Issue Number	20
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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