Fig. 1: Theoretical calculations.
From: Lanthanide single-atom catalysts for efficient CO2-to-CO electroreduction
Structure and adsorption configurations of key intermediates on Fe SAC (a) and Er SAC (b). c Free energy diagram for CO2 reduction to CO. d Charge density differences for *COOH and *CO adsorbed on SAC. Yellow, charge density accumulation; green, charge density depletion. Bader charge transfer analysis for COOH adsorbed on SAC (e) and CO adsorbed on Metal (M) SAC (f). Atom color-coding: Red, oxygen; white, hydrogen; grey, carbon; blue, nitrogen; orange, Fe; pink, Er.
