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基于密度函数理论的SF₆分解特征气体的Ni-Doped和ZnTe单层的比较研究

Yufei Kou¹, Yuxin Yang¹, Wen Zeng²

¹College of Engineering and Technology, Southwest University, Chongqing 400715, China.

Langmuir : the ACS journal of surfaces and colloids

|August 28, 2025

概括

本研究探讨使用化 (Ni-ZnTe) 单层检测有害的SF6分解气体. Ni-ZnTe在检测H2S,SO2和SOF2时也是有前途的.

科学领域:

材料科学
物理化学
环境科学

背景情况:

硫六化物 (SF6) 通过部分排放的分解会产生H2S,SO2,SOF2和SO2F2等危险气体,威胁高压电力设备.
有效监测这些气体对于确保电力系统的运行安全和可靠性至关重要.

研究的目的:

研究H2S,SO2,SOF2和SO2F2在原始ZnTe单层和Ni-dopedZnTe单层上的吸附和感应特性.
评估Ni-ZnTe作为检测这些分解产品的敏感和选择性气体传感器的潜力.

主要方法:

用密度函数理论 (DFT) 的计算来研究吸附能量,电荷转移,差电荷密度和微观状态密度.
分析了溶解时间和灵敏度,以评估检测性能.
进行了原始ZnTe和Ni-ZnTe之间的比较分析.

主要成果:

剂显著改变了ZnTe单层的电子特性,特别是打开了带间隙.
Ni-ZnTe显示了对H2S,SO2和SOF2的增强化学吸收,吸收时间缩短 (例如,H2S:538秒在298K,SO2:1.76秒在498K,SOF2:4.30秒在498K).
在Ni-ZnTe上不同气体吸附系统的带间隙明显变化表明对交叉电话的抵抗性有所改善,从而提高了选择性.

结论:

Ni-ZnTe单层对同时存在的H2S,SO2和SOF2气体具有很好的监测潜力.
Ni-ZnTe也可以作为SO2F2的吸附剂.
这项研究强调Ni-ZnTe是开发用于电力设备安全的先进气体传感器的有希望的材料.

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