The valorization of methane (CH4) to produce methanol (CH3OH) has drawn considerable interests. However, the relevant processes have been long challenging due to the requirements of high temperature to activate stable CH4 and mild environments to prevent the reaction of produced CH3OH. This presentation focuses on enable the selective CH4↔CH3OH conversion over metal-oxide interfaces by combining density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations, going from understanding of mechanism and active sites toward rational catalyst optimization. In strong interaction with experimental synthesis/characterization, the theoretical studies not only provide new insights into how the multiple sites at a metal-oxide interface functions in a synergetic way to control the activity and selectivity, but also enable identification of effective descriptors, the extraction of general design principles and thus the screening at a theoretical level of advanced metal-oxide catalysts to achieve high CH4 conversion and high CH3OH selectivity.

Selective methane activation at metal-oxide interfaces

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