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Wang, Jinjie; Zhong, Xiyang; Zhang, Yuan; Li, Siquan; Yang, Lijun; Tao, Luqi; Wang, Ping
Colloids and surfaces. A, Physicochemical and engineering aspects, 10/2024, Letnik: 698Journal Article
Thermal runaway failure of power batteries will release a large amount of thermal runaway gas (TRG), causing serious environmental pollution and safety accidents. Therefore, monitoring TRG is crucial to battery safety. In this paper, the adsorption capacity of TRG on SnS monolayer and SnS-CuO monolayer are compared based on DFT. SnS-CuO monolayer exhibits strong adsorption for C2H4 and CO. Compared with the SnS monolayer, the Eads are improved by 285.10 % and 527.24 %, respectively. Meanwhile, the electron affinity of TRG strongly correlates with adsorption properties (SSE < 0.06, R-square > 0.9, and RMSE < 0.2), indicating that it plays a significant role in explaining the adsorption characteristics of different TRG. Furthermore, the dielectric constant of the solvent exhibits a stronger correlation with the adsorptive properties of TRG (R-square > 0.96 and RMSE < 0.004), indicating the environmental tunability of TRG adsorption. In general, this research reveals the potential of SnS-CuO monolayer as a gas sensor for C2H4 and CO and provides theoretical guidance for exploring the impact of various TRG and solvent environments on the adsorption performance of SnS-CuO monolayer. It is expected to be widely used in TRG monitoring of power batteries in the future. Display omitted
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