Supported Bimetallic Trimers Fe 2 M@NG: Triple-Atom Catalysts for CO 2 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 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.