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在TM装饰的HfS₂表面上LIBs热逃散气体的吸附:DFT研究

Xinchun Li¹, Pengtao Wang¹, Kun Xie¹

¹Henan Key Laboratory of Materials on Deep-Earth Engineering, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, Henan, China.

Langmuir : the ACS journal of surfaces and colloids

|June 26, 2024

概括

过渡金属装饰的HfS2在检测离子电池热逃散气体方面表现有前途. 2有效吸附乙烯和一氧化碳,对于预警系统至关重要.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
电化学电化学电化学

背景情况:

离子电池 (LIB) 广泛使用,但由于热失控,容易发生安全事故.
监测热逃散气体对于预警系统至关重要.
开发有效的气体传感器需要了解材料与气体的相互作用.

研究的目的:

为了研究过渡金属 (TM) 装饰的HfS2 (TM@HfS2) 的吸附特性,用于在LIB热失控过程中释放的特征性气体.
从理论上评估TM@HfS2作为一种用于早期检测热失控事件的传感材料的潜力.
探索不同TM (Co,Rh,Ir) 和应变工程对吸附性能的影响.

主要方法:

密度函数理论 (DFT) 的计算被用来建模和分析TM@HfS2上C2H4,CH4和CO的吸附 (TM=Co,Rh,Ir).
计算了包括吸附能量,电荷转移,电子带结构,状态密度 (DOS),电荷差密度,工作函数和恢复时间在内的关键吸附特性.
对Co@HfS2进行了双轴应变,以研究其对甲吸附的影响.

主要成果:

Ir@HfS2对C2H4和CO具有最强的吸附,表明其表面的吸附稳定.
与Rh@HfS2和Ir@HfS2相比,Co@HfS2对CH4的吸附性更强,尽管吸附能量仍然很低.
对Co@HfS2施加负双轴应变显著增加了CH4.4的吸附能量.

结论:

TM@HfS2,特别是Ir@HfS2,表明了选择性和稳定的吸附关键的热逃散气体,如C2H4和CO的潜力.
应变工程提供了一种可行的策略,用于调整基于HfS2的材料的吸附特性,以改进气体传感.
这项理论研究为设计用于LIB安全监测的基于HfS2的先进传感器提供了基础.

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