电子元件与材料2024，Vol.43Issue(7)：779-786,8.DOI:10.14106/j.cnki.1001-2028.2024.0140
铂掺杂单层CdS对锂电池热失控气体CO、CH4的吸附特性研究
Adsorption and sensing properties of Pt-doped CdS monolayer for lithium-battery thermal runaway gas CO and CH4
摘要
Abstract
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.关键词
硫化镉/二维材料/第一性原理/热失控气体/铂掺杂Key words
CdS/2D-materials/first-principles/thermal runaway gases/Pt doping分类
信息技术与安全科学引用本文复制引用
柳逢春,李子锐,陈飞宇,张振宇,张泽,周渠..铂掺杂单层CdS对锂电池热失控气体CO、CH4的吸附特性研究[J].电子元件与材料,2024,43(7):779-786,8.基金项目
国网山西省电力公司科技项目(52053023000K) （52053023000K）
