Oxidative Coupling of Methane: Descriptors for Activity and Selectivity

Oxidative coupling of methane (OCM) form value-added C₂ hydrocarbons, however, no catalyst has offered a sufficient combination of activity and selectivity. We have used DFT to determine elementary reaction energetics and related activity/selectivity to active site reducibility and electronic structure. This relationship can guide rationale design of optimal OCM catalysts.