Adsorption and sensing properties of Pt-doped CdS monolayer for lithium-battery thermal runaway gas CO and CH4
When lithium batteries are in extreme discharge or thermal runaway condition,thermal runaway gases such as CO and CH4 are produced.The superior gas sensors is of great practical significance for detecting the concentration of thermal runaway gases and monitoring the operating status of lithium batteries.Using first-principles calculations,the structural characteristics,differential charge density,density of states,adsorption properties,desorption time,and frontier orbital theory calculations of monolayer CdS and Pt-doped monolayer CdS were compared and analyzed.The adsorption energies of the two gases after doping are-2.52 eV and-0.27 eV,respectively.Monolayer CdS exhibits physical adsorption for both gases,while after doping,the adsorption type for CO turns to chemical adsorption.The partial density of states analysis indicates the orbital hybridization between CO gas molecules and doped platinum atoms,demonstrating the adsorption selectivity of Pt-doped monolayer CdS for CO.Pt-CdS desorbs CO for over 1014 seconds at three specified temperatures,indicating the potential of Pt-CdS as a material for adsorbing CO gas.The experimental results show that the selective adsorption capacity of monolayer CdS for gases produced by lithium batteries can be effectively enhanced by platinum doping.
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