Journal article
An experimental and computational study of CO 2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks featuring open metal sites
Chemical science (Cambridge), Vol.9(20), pp.4579-4588
01/01/2018
DOI: 10.1039/C8SC00971F
PMCID: PMC5969499
PMID: 29899951
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; BTT
= 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 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 CO
binding sites, including CO2 positions and orientations, as well as the experimentally determined isosteric heats of CO2 adsorption.
Details
- Title: Subtitle
- An experimental and computational study of CO 2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks featuring open metal sites
- Creators
- Mehrdad Asgari - École Polytechnique Fédérale de LausanneSudi Jawahery - University of California, BerkeleyEric D Bloch - University of California, BerkeleyMatthew R Hudson - Institute for Nuclear ResearchRoxana Flacau - Atomic EnergyBess Vlaisavljevich - University of South DakotaJeffrey R Long - University of California, BerkeleyCraig M Brown - NIST Center for Neutron ResearchWendy L Queen - École Polytechnique Fédérale de Lausanne
- Resource Type
- Journal article
- Publication Details
- Chemical science (Cambridge), Vol.9(20), pp.4579-4588
- DOI
- 10.1039/C8SC00971F
- PMID
- 29899951
- PMCID
- PMC5969499
- ISSN
- 2041-6520
- eISSN
- 2041-6539
- Grant note
- DOI: 10.13039/100000082, name: Division of Graduate Education, award: DGE 1106400; DOI: 10.13039/501100001711, name: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, award: PYAPP2_160581; DOI: 10.13039/100006132, name: Office of Science, award: DE-SC0001015
- Language
- English
- Date published
- 01/01/2018
- Academic Unit
- Chemistry
- Record Identifier
- 9984618639302771
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