Porous Zr 6 L 3 Metallocage with Synergetic Binding Centers for CO 2

Coordination-driven assembly has been widely successful in the synthesis of metallocages and used for many applications, such as catalysis. However, studies on CO adsorption with metallocages have been rarely conducted, compared to other well-known cage-type materials, such as porous organic cages. In this study, a rational choice of ligand and metal led to the synthesis of a Zr L -type metallocage, exhibiting exceptional CO adsorption properties. CO adsorption experiments revealed that the metallocage shows highly selective adsorption of CO over N with high CO binding energy. Density functional theory calculations uncovered the origin of this exceptional affinity for CO over N .