Screening of Cu-Based Catalysts for Selective Methane to Methanol Conversion

Developing selective catalysts for methane conversion to value-added chemicals has been considered a promising approach for efficient utilization of abundant natural gas resources. Here, we present a descriptor-based screening for high methane conversion and methanol selectivity at the interfaces between metal oxide clusters and Cu2O/Cu(111) support [MOx/Cu2O/Cu(111), M = Mg, Fe, Co, Ni, Cu, Zn, Ti, Zr, Sn, and Ce] on exposure to the mixture of CH4/O2/H2O. The activation energy of direct methane to methanol conversion, *OH + *CH4 → *CH3OH + *H, and the ratio for adsorption energy of oxygen and water, Eads(O2)/Eads(H2O), are identified as the effective descriptors for methane conversion and methanol selectivity, respectively. By providing exceptional oxygen and hydroxyl sites with high-lying O 2p states, the MgO/Cu2O/Cu(111) catalyst is found to be the most promising system among the systems studied, being able to provide the highest methane conversion with high methanol selectivity.