A First-Principles Screening for Axial Ligand Regulation of Electrocatalytic Carbon Dioxide Reduction on Dual-Metal Atomic Catalysts (M₁M₂N₆‑R).

ABSTRACT: A primary challenge in the carbon dioxide reduction reaction (CO₂RR) is the rational design and engineering of high-efficiency electrocatalysts. A series of M₁M₂N₆ catalysts (M₁M₂ = NiNi, CoNi, CoFe, CoCo) with precisely tailored axial ligands (R = -OH, -COH, -CN) have been high-throughput screened out to exhibit optimal electrocatalytic activity, which is extended to further estimate their CO₂RR performance in this work. The adsorption energies of three distinct ligands at the M₁-M₂ bridge site are evaluated to quantitatively assess the ligand stabilization. On pristine and ligand-engineered M₁M₂N₆ catalysts, the free energy variation along CO₂RR p

SUBMITTER: Gu Y 

PROVIDER: S-EPMC12392000 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature