Investigations of Metal-organic Frameworks Using High-field Solid State NMR
EMSL Project ID
48697
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
Team
Principal Investigator
Team Members
Related Publications
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