A two-dimensional metal-organic framework assembled from scandium-based cages for the selective capture of sulfur hexafluoride.

Herein, we report the synthesis of a two-dimensional metal-organic framework (MOF), assembled from octahedral metal-organic cages featuring phenanthroline-based carboxylate linkers and μ 3 -oxo-centered trinuclear Sc(III) inorganic building blocks. We study the performance of this MOF towards the capture of sulfur hexafluoride (SF 6 ). On account of its structural features and porous nature, this MOF displays an SF 6 uptake capacity of 0.92 mmol g -1 at 0.1 bar and an isosteric heat of adsorption of about 30.7 kJ mol -1 for SF 6 , illustrating its potential application for the selective capture of SF 6 from N 2 . In addition, we study the adsorptive binding mechanism of SF 6 and N 2 inside this MOF via molecular simulations.