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Abstract The precise regulation of Cu surface electronic structure governs C-C coupling pathways and intermediate adsorption to enhance ethylene selectivity. However, how heteroatom dopants modulate the flux of oxygen-bound intermediates remains unclear. Herein, we establish a predictive framework based on six dopant elements’ electron orbital characteristics, demonstrating that p-orbital metal doping enables favorable orbital-center proximity for hybridization with Cu active centers.
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