Vibrational shifts of CO2 captured in metal-organic frameworks

DOI

High surface area, functionalized metal-organic frameworks (MOF) have been shown to not only capture CO2, but to selectively do so over other gases like nitrogen. There are both X-ray and neutron diffraction reports of the ¿bent¿ CO2 molecule adsorbed at the unsaturated metal in 2-variants of the 1-dimensional pore structure of MOF-74 (Dietzel, Yildirim). Our work indicates that there is an intrinsic limitation in the average structure determined from powder diffraction. Traditionally, TOSCA has been used to study hydrogen dynamics, but Ramirez has shown that the low frequency modes of solid CO2 are measurable. We propose to confirm the expected linear nature of the adsorbed CO2 molecules in these MOFs, where the shifts of the low frequency CO2 wag mode should shift proportionately with the degree of bending.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24089883
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24089883
Provenance
Creator Dr Anibal Ramirez-Cuesta; Dr Craig Brown; Dr Wendy Queen; Dr Jeff Long; Dr Matthew Hudson
Publisher ISIS Neutron and Muon Source
Publication Year 2015
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2012-11-20T11:56:54Z
Temporal Coverage End 2012-11-27T08:56:32Z