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Investigations of Metal-organic Frameworks Using High-field Solid State NMR

EMSL Project ID
48697
Award DOI
https://dx.doi.org/10.46936/genr.proj.2015.48697/60005641

Abstract

 Metal-organic frameworks (MOFs) have emerged as materials for the capture of CO2 from post-combustion flue gases. The knowledge of gas binding mechanisms and the in-depth understanding of MOF structures are the key guiding basis for optimizing material design and predicting structure-property relationships. We propose to utilize the state-of-the-art solid-state NMR facilities and the high-performance super-computing capabilities at EMSL to investigate the MOF materials and guest-host interactions at the molecular level. Our proposal consists of three major focuses including the NMR spectroscopy of low-sensitivity quadrupolar nuclei such as 25Mg, 67Zn, and 91Zr that are critical binding sites for gas adsorption; the in-situ NMR experiments of adsorbed gas molecules under the temperatures and pressures relevant for practical applications; and a combination of computational approaches to interpret, simulate, and predict gas adsorption properties based on NMR observations.

Project Details

Project type
Exploratory Research
Start Date
2015-03-09
End Date
2015-09-30
Status
Closed
Released Data Link
https://search.emsl.pnnl.gov/?project_id_search=48697

Team

Principal Investigator

Jeffrey Reimer
Institution
University of California, Berkeley

Team Members

Jun Xu
Institution
University of California, Berkeley

Related Publications

Uncovering the Local Magnesium Environment in the Metal–Organic Framework Mg2(dobpdc) Using 25Mg NMR Spectroscopy

Xu J, M Blaakmeer, AS Lipton, TM Mcdonald, MY Liu, B Smit, JR Long, APM Kentgens, and J Reimer. 2017. "Uncovering the Local Magnesium Environment in the Metal–Organic Framework Mg2(dobpdc) Using 25Mg NMR Spectroscopy." Journal of Physical Chemistry C 121(36):19938–19945. doi:10.1021/acs.jpcc.7b07809
https://dx.doi.org/10.1021/acs.jpcc.7b07809