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Pt掺杂单壁碳纳米管对HF、COF和CS吸附的第一性原理计算

First-Principles Calculations for Adsorption of HF, COF, and CS on Pt-Doped Single-Walled Carbon Nanotubes.

作者信息

Cao Zhengqin, Wu Xiaoyu, Wei Gang, Hu Gang, Yao Qiang, Zhang Haiyan

机构信息

College of Electrical Engineering, Chongqing University of Science and Technology, Chongqing 401331, China.

State Grid Chongqing Electric Power Company, Chongqing 400015, China.

出版信息

ACS Omega. 2021 Sep 7;6(37):23776-23781. doi: 10.1021/acsomega.1c02562. eCollection 2021 Sep 21.

DOI:10.1021/acsomega.1c02562
PMID:34568657
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8459352/
Abstract

HF, CS, and COF are three important decomposition components of the SF gas insulation medium. In this paper, the gas sensitivity of Pt doped on (8, 0) single-walled carbon nanotube (SWCNT) to HF, CS, and COF is investigated based on density functional theory. The binding energy, charge transfer, density of states, and frontier molecular orbital theory are discussed. It is found that all processes of HF, CS, and COF adsorbed on Pt-SWCNT are exothermic. Pt-SWCNT donated 0.182 electrons to CS molecules during the interaction process but acts as an electron acceptor during adsorption of HF and COF on it. After comprehensive consideration of binding energy and charge transfer, the response of Pt- SWCNT to CS may be the best, and those to HF and COF are almost the same. In addition, after the adsorption of the three kinds of gases on Pt-SWCNT, the order of the conductivity of the Pt-SWCNT material is CS > COF ≈ HF via frontier molecular orbital theory analysis. The Pt-SWCNT material is probably more suitable as a gas sensor for the detection of CS in the application of gas-insulated equipment.

摘要

HF、CS和COF是SF6气体绝缘介质的三个重要分解组分。本文基于密度泛函理论研究了掺杂在(8, 0)单壁碳纳米管(SWCNT)上的Pt对HF、CS和COF的气敏性。讨论了结合能、电荷转移、态密度和前线分子轨道理论。研究发现，HF、CS和COF吸附在Pt-SWCNT上的所有过程都是放热的。Pt-SWCNT在相互作用过程中向CS分子提供了0.182个电子，但在HF和COF吸附过程中充当电子受体。综合考虑结合能和电荷转移后，Pt-SWCNT对CS的响应可能最佳，对HF和COF的响应几乎相同。此外，通过前线分子轨道理论分析，三种气体吸附在Pt-SWCNT上后，Pt-SWCNT材料的电导率顺序为CS > COF ≈ HF。在气体绝缘设备应用中，Pt-SWCNT材料可能更适合作为检测CS的气体传感器。

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本文引用的文献

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ACS Omega. 2020 Aug 18;5(34):21662-21668. doi: 10.1021/acsomega.0c02499. eCollection 2020 Sep 1.
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Ab Initio Study of SOF and SOF Adsorption on Co-MoS.关于SOF及SOF在Co-MoS上吸附的从头算研究
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