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Rare-Earth MOFs for Applications of Acid-gas Binding and Sensing

April 8, 2022

Scientific Achievement

This study demonstrates a potential kinetic route to develop highly stable and selective MOFs for the adsorption of caustic acid gas species.

(a) Monodentate (MD) binding of both carboxylate oxygens to one Eu cation (right) vs the bidentate (BD) binding of each carboxylate oxygen to individual Eu cations (left). C-brown, O-red, and Eu-pink. (b) Comparison of pure BD bond Eu-DOBDC (right) against the three-dimensional supramolecular structure of mixed MD & BD bond Eu-DOBDC (left). The unit cell has been highlighted by the black square. As viewed down the c-axis.

Significance and Impact

The work shows how the effect of spin-orbit coupling can hybridize dipolar and quadrupolar fluctuations, leading to unexpected quantum excitations despite the classical ground-state, a result that may be applicable to a range of other materials with hitherto unexplained multipolar excitations.

Research Details

  • Optimized hydrothermal synthesis procedures developed to produce new family of MOFs.
  • Single crystal and powder X-ray diffraction determined the crystal structure.
  • High resolution neutron powder diffraction data was used to gain details of the ligand structure and disorder.
  • Density-functional theory (DFT) calculations were used to investigate the binding energies of the acid gas molecules.

Related Publication: Henkelis, S.E. et. al. (2021). Kinetically Controlled Linker Binding in Rare Earth-2,5-Dihydroxyterepthalic Acid Metal−Organic Frameworks and Its Predicted Effects on Acid Gas Adsorption. ACS Applied Materials Interfaces, 13, 56337-56347.