Design of bimetallic single-atom catalysts and theoretical study of CO2 reduction reaction

Co x Fe 3− x SACs efficiently produce HCOOH. DFT shows Co 1 Fe 2 has optimal activity/selectivity at Fe sites, with the lowest *CO 2 → *OCOH barrier (0.51 eV). Fe incorporation tunes electronic structure, suppresses HER, and enhances intermediate adsorption.