Synergistic Effect of Metal Doping and Tethered Ligand Promoted High?Selectivity Conversion of CO ₂ to C ₂ Oxygenates at Ultra?Low Potential

Effectively controlling the selectivity of C2 oxygenates is desirable for electrocatalytic CO2 reduction. Copper catalyst has been considered as most potential reducing to products, but it still suffers from low selectivity, high overpotential, and competitive hydrogen evolution reaction (HER). Here, we propose a design strategy introduce second metal that weakly binds H functional ligand provides bonds protons achieve effective suppression HER on Cu(100) surface simultaneously. Seven metals eleven ligands are screened using first-principles calculations, which shows Sn efficient inhibiting cysteamine (CYS) significant in limiting *CO hydrogenation *CHO. In post C?C coupling steps, so-called “pulling effect” transfers CYS viable proton donor intermediate form an bond, can further stabilize OH group facilitate selection products toward oxygenates. Therefore, this heterogeneous electrocatalyst effectively reduce ethanol ethylene glycol with ultra-low ?0.43 V. This study new improving advanced