Creating low coordination atoms on MoS2/NiS2 heterostructure toward modulating the adsorption of oxygenated intermediates in lithium-oxygen batteries

To boost the energy efficiency of lithium-oxygen (Li-O2) batteries, it is incredibly vital to explore highly effective electrocatalysts for reversible oxygen redox reactions. Incorporating low coordination atoms (LCAs) on the catalyst surface has shown great potential in improving electrocatalytic performance. Herein, MoS2/NiS2 heterostructure with abundant LCAs is designed toward efficiently promote oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Adopting the MoS2/NiS2 heterostructure as the oxygen electrode, Li-O2 batteries exhibit a high discharge capacity of 12377.4 mAh g−1 at 200 mA g−1 and long cycling life over 1101 h. Density functional theory calculations uncover that the modulated d-band center of interfacial MoS2 and NiS2 originated from the electron interaction between LCAs and adjacent atoms can result in the strong adsorption of oxygen intermediates on the catalyst surface, which contributes to the outstanding catalytic performance. This work emphasizes the key role of LCAs in promoting the development of highly efficient electrocatalysts for Li-O2 batteries.