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Dalian Institute of Chemical Physics, Chinese Academy Sciences

Figure Abstract

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High-entropy alloys (HEAs) present tunable catalytic potential for CO2 reduction, yet surface complexity and elemental segregation impede direct theoretical investigation. Monte Carlo/Molecular Dynamics simulations elucidated segregation propensity (Ag>Au>Al>Cu>Pd>Pt). A graph neural network, correlating intricate surface sites with intermediate free energies (MAE 0.08-0.15 eV), effectively quantified site activity. Increased Cu, Ag, and Al concentrations enhance CO/C2 formation, unlike Au, Pd, Pt. This framework facilitated screening and predicting promising HEA compositions exhibiting superior CO2 reduction activity.

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Chinese Journal of Catalysis

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