Correlated Defects in Metal Organic Frameworks Using Theory-guided Inelastic Neutron Scattering
Scientific Achievement
A combination of inelastic neutron scattering (INS) and density functional theory (DFT) is used to characterize the arrangement of node defects around the metal oxide core of a typical metal-organic framework (MOF) (UiO66).
Significance and Impact
The demonstrated INS / DFT approach for spectroscopic defect characterization provides unprecedented molecular details about the organization and coordination of defects in MOFs which play an important role in the stability of these materials for potential applications.
Research Details
- UiO66 has Zr-oxide nodes with 12 possible linker attachment sites. Acetate and formate defects were introduced in varying amounts and INS from these samples was measured at VISION.
- DFT simulations examined defect-induced topologies and identified fingerprint modes in the far-IR INS spectra that correlate unambiguously with defect types.
“Elucidating correlated defects in metal organic frameworks using theory-guided inelastic neutron scattering spectroscopy”
Lucas S. R. Cavalcante, Makena A. Dettmann, Tyler Sours, Dong Yang, Luke L. Daemen, Bruce C. Gates, Ambarish R. Kulkarni and Adam J. Moule
Materials Horizons (2022). DOI: https://doi.org/10.1039/d2mh00914e.