The reactivity of all-metal aromatic complexes: A theoretical investigation on the methane activation reaction

摘要

The recent finding of all-metal aromaticity enlightens us to explore the reactivity of all-metal aromatic complexes. The methane activation reaction was chosen for this purpose. The whole catalysis process of all-metal aromatics was investigated by theoretical calculation. The results reveal that the reaction barriers with all-metal aromatic complexes are far lower than that without any catalysts. All-metal aromatic complexes are predicted to have potential to be used as catalysts for the first time.