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Pt & Pd decorated CNT as a workable media for SOF_2 sensing: A DFT study

机译：Dt研究显示，Pt和Pd装饰的CNT可作为SOF_2传感的可行介质

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摘要

Pt or Pd decorated CNTs have received considerable attention in recent years as gas adsorbent and sensors due to their strong catalytic property towards gas interaction. In this work, we theoretical simulated the adsorption process of SF6 decomposed species, namely SOF2 and SO2F2 onto Pt and Pd co-decorated CNT (PtPd-CNT) based on density functional theory (DFT) method, in order to propose novel kind of sensing material applied in the field of electrical engineering. To further elucidate the co-decoration effect of Pt and Pd atoms on the adsorption performance of CNT upon two gases, a cluster of Pt2Pd2 is applied to decorate the CNT surface with gas adsorption process simulated as well. Results indicated that such material has better sensitivity upon SOF2 than SO2F2, given the stronger adsorption behavior and larger change in conductivity after adsorption, showing its potential to be exploited as gas sensors for detection of the former gaseous substance. Our calculation would be meaningful to suggest novel material realizing the operation state evaluation of SF6 devices.
机译：近年来，装饰有Pt或Pd的CNT作为气体吸附剂和传感器已受到相当大的关注，因为它们对气体相互作用具有很强的催化性能。在这项工作中，我们基于密度泛函理论（DFT）方法模拟了SF6分解物SOF2和SO2F2在Pt和Pd共装饰的CNT（PtPd-CNT）上的吸附过程，从而提出了一种新颖的传感方法。应用于电气工程领域的材料。为了进一步阐明Pt和Pd原子对CNT在两种气体上的吸附性能的共修饰作用，还应用了Pt2Pd2簇以模拟的气体吸附过程装饰CNT表面。结果表明，这种材料对SOF2的敏感性比SO2F2好，这是因为它具有更强的吸附性能和吸附后电导率的变化，显示出其潜力，可以用作检测前一种气态物质的气体传感器。我们的计算对于提出新颖材料来实现SF6设备的工作状态评估将是有意义的。

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  • 来源
    《Applied Surface Science》 |2019年第31期|335-341|共7页
  • 作者

    Cui Hao; Zhang Xiaoxing; Chen Dachang; Tang Ju;

  • 作者单位

    Chongqing Univ, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China|Georgia Inst Technol, Sch Elect & Comp Engn, Atlanta, GA 30332 USA;

    Chongqing Univ, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China|Wuhan Univ, Sch Elect Engn, Wuhan 430072, Hubei, Peoples R China;

    Wuhan Univ, Sch Elect Engn, Wuhan 430072, Hubei, Peoples R China;

    Wuhan Univ, Sch Elect Engn, Wuhan 430072, Hubei, Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    PtPd-CNT; Pt2Pd2-CNT; DFT calculations; Adsorption;

    机译：PtPd-CNT;Pt2Pd2-CNT;DFT计算;吸附;

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