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

Abstract

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 μ3-oxo-centered trinuclear Sc(III) inorganic building blocks. We study the performance of this MOF towards the capture of sulfur hexafluoride (SF6). On account of its structural features and porous nature, this MOF displays an SF6 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 SF6, illustrating its potential application for the selective capture of SF6 from N2. In addition, we study the adsorptive binding mechanism of SF6 and N2 inside this MOF via molecular simulations.