Adsorption Behavior of CuO Doped GeS Monolayer on The Thermal Runaway Gas Evolution in Lithium Battery Energy Storage Systems

Considering that the thermal runaway failure of lithium battery energy storage system will cause serious safety accidents, and lithium battery thermal runaway will precipitate various detectable gases through the safety gas valve. Effective monitoring of the precipitated gas can ensure the safe operation of the energy storage system. In this study, the adsorption behavior of CuO-GeS towards the main precipitated gases CO, CO2, CH4, and C2H4 in Lithium battery before thermal runaway is systematically studied based on DFT. The adsorption structure, DOS, DCD, and ELF are analyzed to explore the interactions between CuO-GeS monolayer and the gases. The results show that CuO-GeS monolayer achieves strong adsorption of CO and C2H4 and highly sensitive monitoring of CO2 and CH4. Furthermore, the relative molecular mass ratios of CxHy and CxHy-1F (x = 1, 2y=2, 4, 6) gases to doped CuO can satisfy Smoothing Spline with adsorption energy and charge transfer, which can be used to estimate the adsorption properties of the homologous gases. The potential application of CuO-GeS monolayer in lithium battery energy storage systems lays a theoretical research foundation for the adsorption and detection of thermal runaway gas in lithium battery energy storage systems.