Physics

Electron

Electrode

Organic chemistry

Atom (system on chip)

Density functional theory

Faraday efficiency

Catalysis

Computational chemistry

Physical chemistry

Embedded system

Band gap

Chemical physics

Chemistry

Metallurgy

Materials science

Molecule

Fermi level

Computer science

Metal

Quantum mechanics

Optoelectronics

Electrochemistry

Biochemistry

Bimetal

Heteronuclear molecule

Advanced Materials

Dual‐atom catalysts have the potential to outperform the well‐established single‐atom catalysts for the electrochemical conversion of CO 2 . However, the lack of understanding regarding the mechanism of this enhanced catalytic process prevents the rational design of high‐performance catalysts. Herein, an obvious synergistic effect in atomically dispersed Ni–Zn bimetal sites is observed. In situ characterization combined with density functional theory (DFT) calculations reveals that heteronuclear coordination modifies the d‐states of the metal atom, narrowing the gap between the d‐band centre (ε d ) of the Ni (3d) orbitals and the Fermi energy level ( E F ) to strengthen the electronic interaction at the reaction interface, resulting in a lower free energy barrier (Δ G ) in the thermodynamic pathway and a reduced activation energy ( E a ) as well as fortified metal–C bonding in the kinetic pathway. Consequently, a CO faradaic efficiency of &gt;90% is obtained across a broad potential window from − 0.5 to − 1.0 V (vs RHE), reaching a maximum of 99% at −0.8 V, superior to that of the Ni/Zn single‐metal sites.

Synergistic Effect of Atomically Dispersed Ni–Zn Pair Sites for Enhanced CO<sub>2</sub> Electroreduction

Synergistic Effect of Atomically Dispersed Ni–Zn Pair Sites for Enhanced CO2 Electroreduction

Synergistic Effect of Atomically Dispersed Ni–Zn Pair Sites for Enhanced CO₂ Electroreduction