Supported Bimetallic Trimers Fe(2)M@NG: Triple-Atom Catalysts for CO(2) Electroreduction

[Image: see text] 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 CO(2) in the atmosphere has become a new research hotspot. Electrocatalytic CO(2) reduction reaction (CO(2)RR) offers an appealing strategy to reduce the atmospheric CO(2) concentration and to produce value-added chemicals simultaneously. In this paper, two-dimensional (2D) N-decorated graphene (NG)-supported bimetallic trimers (Fe(2)M@NG) were designed as triple-atom catalysts (TACs). Theoretical calculations showed that Fe(2)M@NG can effectively activate CO(2), and among the 23 TACs examined, Fe(2)Ir@NG not only has a good catalytic activity for CO(2)RR (limiting potential is 0.49 V for CH(4) 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 CO(2) conversion.