“In this project, we will use density functional theory computational modeling, which allows us to model the behavior of atoms and molecules at the atomic-scale, to predictively design more active and selective catalysts for electrochemical methane activation. Specifically, we will examine how the structure and composition of a novel type of surface alloy and how near-by electrolyte affects the rate of methane activation and the selectivity towards various products. Identifying more active, selective, and low-cost catalysts for this reaction will enable renewable electricity to be used to upgrade methane, including that found in natural gas, into more valuable fuels and chemicals such as methanol or ethylene for plastics production. This fundamental work will also provide insight into the mechanism of this difficult reaction, long considered the ‘holy grail’ of catalysis,” McCrum said.