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(a) Proposed CO2RR mechanisms on catalysts 1 and 2. (b) DFT-calculated Gibbs free-energy profiles on catalyst 1 and 2 when a potential of −1.03 V vs SHE is applied. RDS refers to the rate-determining step. Arrows above *COOH intermediates highlight that the improved performance of catalyst 2 arises from the greater stabilization of 2–COOH as compared that of catalyst 1.
