To achieve an equitable energy transition toward net-zero 2050 goals, the electrochemical reduction of CO 2 (CO 2 RR) to chemical feedstocks through utilizing both CO 2 and renewable energy is particularly attractive. However, the catalytic activity of CO 2 RR is limited by the scaling relation of the adsorption energies of intermediates. Circumventing the scaling relation is a potential strategy to achieve a breakthrough in catalytic activity. Herein, based on density functional theory (DFT) calculations, we designed a high-entropy alloy (HEA) system of FeCoNiCuMo with high catalytic activity for CO 2 RR. Machine learning models were developed by considering 1280 adsorption sites to predict the adsorption energies of COOH*, CO*, and CHO*. The scaling relation between the adsorption energies of COOH*, CO*, and CHO* is circumvented by the rotation of COOH* and CHO* on the designed HEA surface, resulting in the outstanding catalytic activity of CO 2 RR with the limiting potential of 0.29−0.51 V. This work not only accelerates the development of HEA catalysts but also provides an effective strategy to circumvent the scaling relation.

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The carbon dioxide reduction reaction (CO2RR) has become one of the most important catalytic reactions due to its potential impact on global emissions. Among the many products this reaction yields,...