Supported Bimetallic Trimers Fe₂M@NG: Triple-Atom Catalysts for CO₂ Electroreduction

Excessive accumulation of carbon dioxide in the atmosphere has become a serious environmental problem due to the increasing consumption of fossil fuels in modern society. Reasonably reducing CO2 in the atmosphere has become a new research hotspot. Electrocatalytic CO2 reduction reaction (CO2RR) offers an appealing strategy to reduce the atmospheric CO2 concentration and to produce value-added chemicals simultaneously. In this paper, two-dimensional (2D) N-decorated graphene (NG)-supported bimetallic trimers (Fe2M@NG) were designed as triple-atom catalysts (TACs). Theoretical calculations showed that Fe2M@NG can effectively activate CO2, and among the 23 TACs examined, Fe2Ir@NG not only has a good catalytic activity for CO2RR (limiting potential is 0.49 V for CH4 formation) but also limits the competing side reaction of the hydrogen evolution reaction (HER). Our theoretical study not only further extends the triple-atom catalysts, but also opens a new door to boost the sustainable CO2 conversion.