Room-temperature conversion of ethane and the mechanism understanding over single iron atoms confined in graphene

Abstract The catalytic conversion of ethane to high value-added chemicals is significantly important for utilization of hydrocarbon resources. However, it is a great challenge due to the typically required high temperature (> 400 °C) conditions. Herein, a highly active catalytic conversion process of ethane at room temperature (25 °C) is reported on single iron atoms confined in graphene via the porphyrin-like N 4 -coordination structures. Combining with the operando time of flight mass spectrometer and density functional theory calculations, the reaction is identified as a radical mechanism, in which the C–H bonds of the same C atom are preferentially and sequentially activated, generating the value-added C 2 chemicals, simultaneously avoiding the over-oxidation of the products to CO 2 . The in-situ formed O–FeN 4 –O structure at the single iron atom serves as the active center for the reaction and facilitates the formation of ethyl radicals. This work deepens the understanding of alkane C–H activation on the FeN 4 center and provides the reference in development of efficient catalyst for selective oxidation of light alkane.