Methane\nAdsorption in Metal–Organic Frameworks Containing Nanographene\nLinkers: A Computational Study

Abstract

Metal–organic\nframework (MOF) materials are known to be amenable to expansion through\nelongation of the parent organic linker. For a family of model (3,24)-connected\nMOFs with the <i>rht</i> topology, in which the central\npart of organic linker comprises a hexabenzocoronene unit, the effect\nof the linker type and length on their structural and gas adsorption\nproperties is studied computationally. The obtained results compare\nfavorably with known MOF materials of similar structure and topology.\nWe find that the presence of a flat nanographene-like central core\nincreases the geometric surface area of the frameworks, sustains additional\nbenzene rings, and promotes linker elongation and the efficient occupation\nof the void space by guest molecules. This provides a viable linker\nmodification method with potential for enhancement of uptake for methane\nand other gas molecules.