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.