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

Abstract

Li-CO₂ 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 CO₂ 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-Mo₂C) as cathode catalysts in Li-CO₂ batteries was systematically investigated. The results reveal that V_C-Mo₂C effectively suppresses the formation of Li₂CO₃, thereby promoting the preferential generation of Li₂C₂O₄ products in the overall reaction. This study aims to offer insight into the development of cathode catalysts for Li-CO₂ batteries.