Theoretical Perspective of Promoting Direct Methane-to-Methanol Conversion at Complex Metal Oxide-Metal Interfaces

Direct methane conversion to methanol has been considered as an effective and economic way to address greenhouse effects and the current high demand for methanol in industry. However, the process has long been challenging due to lack of viable catalysts to compromise the activation of methane that typically occurs at high temperatures and retaining of produced methanol that requires mild conditions. This Perspective demonstrates an effective strategy to promote direct methane to methanol conversion by engineering the active sites and chemical environments at complex metal oxide - copper oxide - copper interfaces. Such effort strongly depends on extensive theoretical studies by combining density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations to provide in-depth understanding of reaction mechanism and active sites, which build a strong basis to enable the identification of design principles and advance the catalyst optimization for selective CH₄-to-CH₃OH conversion.