Coupling MoSe with Non-Stoichiometry Ni Se in Carbon Hollow Nanoflowers for Efficient Electrocatalytic Synergistic Effect on Li-O Batteries.

Li-O batteries could deliver ultra-high theoretical energy density compared to current Li-ion batteries counterpart. The slow cathode reaction kinetics in Li-O batteries, however, limits their electrocatalytic performance. To this end, MoSe and Ni Se nanoflakes were decorated in carbon hollow nanoflowers, which were served as the cathode catalysts for Li-O batteries.

Optimizing E Orbital Occupancy of Transition Metal Sulfides by Building Internal Electric Fields to Adjust the Adsorption of Oxygenated Intermediates for Li-O Batteries.

Li-O batteries are acknowledged as one of the most promising energy systems due to their high energy density approaching that of gasoline, but the poor battery efficiency and unstable cycling performance still hinder their practical application. In this work, hierarchical NiS -MoS heterostructured nanorods are designed and successfully synthesized, and it is found that heterostructure interfaces with internal electric fields between NiS and MoS optimized e orbital occupancy, effectively adjusting the adsorption of oxygenated intermediates to accelerate reaction kinetics of oxygen evolution reaction and oxygen reduction reaction. Structure characterizations coupled with density functional theory calculations reveal that highly electronegative Mo atoms on NiS -MoS catalyst can capture more e electrons from Ni atoms, and induce lower e occupancy enabling moderate adsorption strength toward oxygenated intermediates.