A Metal-Organic Framework with a Pore Size/Shape Suitable for Strong Binding and Close Packing of Methane

摘要

Much effort has been devoted to develop new porous structures for methane storage. We report a new porous coordination framework showing exceptional methane uptakes (e.g. 263v/v at 298K and 65bar) and adsorption enthalpies (21.6kJmol(-1)) as high as current record holders functionalized by open metal sites. Computational simulations demonstrated that the hierarchical pore structure consisting of single-wall nanocages has suitable sizes/shapes and organic binding sites to enforce not only strong host-methane and methane-methane interactions but also dense packing of methane molecules.