Reducing Overpotential of Lithium–Oxygen Batteries by Diatomic Metal Catalyst Orbital Matching Strategy

Aprotic Li–O2 batteries have sparked attention in recent years due to their ultrahigh theoretical energy density. Nevertheless, their practical implementation is impeded by the sluggish reaction kinetics at the cathode. Comprehending the catalytic mechanisms is pivotal to developing efficient cathode catalysts for high-performance Li–O2 batteries. Herein, the intrinsic activity map of Li–O2 batteries is established based on the specific adsorption mode of O2 induced by diatomic catalyst orbital matching and the transfer–acceptance–backdonation mechanism, and the four-step screening strategy based on the intrinsic activity map is proposed. Guided by the strategy, FeNi@NC and FeCu@NC promising durable stability with a low overpotential are screened out from 27 Fe–Metal diatomic catalysts. Our research not only provides insights into the fundamental understanding of the reaction mechanism of Li–O2 batteries but also accelerates the rational design of efficient Li–O2 batteries based on the structure–activity relationship.