Physics

Electron

Nanotechnology

Organic chemistry

Covalent bond

Zinc

Atom (system on chip)

Crystallography

Adsorption

Density functional theory

Catalysis

Computational chemistry

Physical chemistry

Embedded system

Atomic orbital

Inorganic chemistry

Chemistry

Metallurgy

Materials science

Molecule

Computer science

Metal

Quantum mechanics

Heteronuclear molecule

Advanced Functional Materials

Dual–single‐atom catalysts with synergistic effect of adjacent atomic metal sites show a great potential for oxygen reduction reaction (ORR). Herein, a dynamical synthetic strategy is demonstrated for the rational design of dual‐atom catalyst ((Zn, Cu) − NC) with non‐covalent Cu and Zn sites as nitrogen‐doped carbon as support. Owing to the non‐covalent interaction of Zn and Cu atomic pair sites, (Zn, Cu) − NC exhibits significant performances for ORR, surpassing the catalysts with individual Zn or Cu site. The theoretical calculations reveal that (Zn, Cu) − NC can highly activate the linear O 2 molecule via the non‐covalent interaction between Zn and Cu pairs, providing the more effective overlap between the metal 3d orbitals and O 2p orbital. Therefore, the ORR activity is optimized with the improvement of the adsorption configuration and adsorption energy of O 2 . Further, both liquid and quasi‐solid zinc − air batteries with (Zn, Cu) − NC as air cathodes achieve remarkable energy density and stability. This research proposes a facile synthetic strategy to construct single‐atom catalysts and presents an insightful understanding of the non‐covalent interplay between heteronuclear metal atoms in dual‐atom catalysts.

Non‐Covalent Interaction of Atomically Dispersed Cu and Zn Pair Sites for Efficient Oxygen Reduction Reaction