Potential room temperature Li-ion battery thermal runaway gases sensor based on heterometal-doped CdS monolayer: Insights from DFT study.

Under the extreme usage scenario, the thermal runaway gases (H 2 and CO 2) will be produced and leaked from the electrolyte of lithium battery. The molecular structure, adsorption properties, charge density difference (CDD), density of state (DOS), partial density of state (PDOS), desorption time, sensitivity, work function (WF) and frontier orbital theory are investigated to analyze the sensing characteristics toward H 2 and CO 2 of CdS monolayer, Ag–CdS, Pt–CdS, and Pd–CdS. The optimal CdS monolayer structure consist of hexagons, and the bandgap is 2.043 eV. After heterometal doping, the E g decreases to 0.339 eV for Ag–CdS, 1.202 eV for Pt–CdS, and 1.358 eV for Pd–CdS. The adsorbing energy of the CdS–H 2 , Ag–CdS–H 2 , Pt–CdS–H 2 , and Pd–CdS–H 2 is - 2.27 eV, - 0.80 eV, - 0.81 eV, and - 0.81 eV respectively, which correspond to the desorption time of 1.33 × 1026, 27.2, 40.1, and 40.1 s at 300 k in sequence. At room temperature, the response value of Pt–CdS to hydrogen is 78.61%, while the response value of Pd–CdS to hydrogen reaches as high as 98.17%. The Pt-doped and the Pd-doped CdS monolayer shows potential for room temperature H 2 sensing, while the CdS monolayer displays the potential for H 2 and CO 2 cleaning. The Sensing Properties Toward Li-ion Battery Thermal Runaway Gases (H 2 , CO 2) for Pure and Heterometal-doped (Pt, Pd, Ag) CdS Monolayer: A DFT study. [Display omitted] • The optimal structure of heterometal-doped CdS were discussed. • The adsorption properties of heterometal-doped CdS toward H 2 , CO 2 , were analyzed. • The electronical properties of gas adsorption model were analyzed. • The desorption time and sensitivity under different temperatures were discussed. [ABSTRACT FROM AUTHOR]