Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation

In this work, we leverage advances in computational screening based on periodic density functional theory (DFT) to study a diverse set of experimentally derived metal–organic frameworks (MOFs) with accessible metal sites for the oxidative activation of methane. We find that the thermodynamic favorability of forming the metal-oxo active site has a strong, inverse correlation with the reactivity toward C–H bond activation for a wide range of MOFs....