Mechanistic insight into defective molybdenum carbide as cathode catalyst in Li-CO2 battery

Li-CO 2 batteries have significant advantages, including high theoretical capacity and environmental friendliness, making them promising next-generation energy storage device with substantial capacity. However, the lack of efficient cathode catalysts hampers the rate of CO 2 reduction/evolution reactions (CRR/CER), significantly impeding its progress. Herein, by means of density functional theory (DFT) calculations, the potential mechanism of defective molybdenum carbide (V C -Mo 2 C) as cathode catalysts in Li-CO 2 batteries was systematically investigated. The results reveal that V C -Mo 2 C effectively suppresses the formation of Li 2 CO 3 , thereby promoting the preferential generation of Li 2 C 2 O 4 products in the overall reaction. This study aims to offer insight into the development of cathode catalysts for Li-CO 2 batteries.