A comparative DFT study on the adsorption properties of lithium batteries thermal runaway gases CO, CO2, CH4 and C2H4 on pristine and Au doped CdS monolayer

Abstract

The thermal runaway gases, such as CO, CO2, CH4, and C2H4, will leak from the battery electrolyte when lithium batteries in extreme discharge or thermal runaway conditions. The structural properties, differential charge density (DCD), density of state (DOS), gas adsorption properties, desorption time, work function and front-orbit theory calculation of pristine and Au doped CdS monolayer are explored and compared by first-principle calculation. The adsorption energy of CO, CO2, CH4 and C2H4 on the surface of Au–CdS are –0.89 eV, –0.40 eV, –0.14 eV and –0.77 eV, respectively. After doping, the adsorption type of CO and C2H4 are chemical type. Partial density of states shows that the gas molecules react with doped precious metal atoms. The adsorption ability of Au–CdS can be ranged as CO>C2H4>CO2>CH4. C2H4 on the surface of Au–CdS can desorb within 10 s at room temperature. As a result, Au–CdS exhibits tremendous prospective application as CO or C2H4 gas sensor. This study demonstrates that the adsorption and sensing properties of CdS monolayer can be improved effectively by the introduction of precious metal.