Understanding CO₂ Dynamics in Metal–Organic Frameworks with Open Metal Sites

Abstract

Hopping along: Metal–organic frameworks such as Mg-MOF-74 possess open metal sites that interact strongly with CO2. Molecular simulations reveal detailed CO2 dynamics (hops between metal sites and localized fluctuations), which can be used to accurately explain the experimentally measured 13C NMR chemical shift anisotropy pattern.