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壳聚糖和共价有机框架材料在氮掺杂锐钛矿型TiO(101)表面的吸附特性:一项密度泛函理论研究

Adsorption Property of CS and COF on Nitrogen-Doped Anatase TiO(101) Surfaces: A DFT Study.

作者信息

Cao Zhengqin, Wei Gang, Zhang Haiyan, Hu Dingwen, Yao Qiang

机构信息

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

State Grid Chongqing Electric Power Company, Chongqing 401123, China.

出版信息

ACS Omega. 2020 Aug 18;5(34):21662-21668. doi: 10.1021/acsomega.0c02499. eCollection 2020 Sep 1.

DOI:10.1021/acsomega.0c02499
PMID:32905343
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7469397/
Abstract

SF has been utilized widely as an electrical insulation medium because of its excellent arc extinguishing performance and insulation characteristics. In this paper, the adsorption property of two kinds of key SF carbon-containing decomposition components (CS and COF) on nitrogen-doped anatase TiO(101) (N-TiO) surfaces was simulated and analyzed based on density functional theory. The results demonstrated that N-TiO shows good gas sensitivity toward CS with the increase of conductivity but is insensitive toward COF. In addition, the gas-sensing property of CS on N-TiO is stronger than that of COF. This work provides the theoretical information on such a gas-sensitive material for key SF carbon-containing decomposition components, supporting its utilization as a chemical sensor applied in condition monitoring and defect diagnosis in SF gas-insulated equipment based on decomposition component analysis.

摘要

由于具有优异的灭弧性能和绝缘特性,六氟化硫(SF)已被广泛用作电绝缘介质。本文基于密度泛函理论,模拟并分析了两种关键的SF含碳分解成分(CS和COF)在氮掺杂锐钛矿型TiO(101)(N-TiO)表面的吸附特性。结果表明,随着电导率的增加,N-TiO对CS表现出良好的气敏性,但对COF不敏感。此外,CS在N-TiO上的气敏性能强于COF。这项工作为这种用于关键SF含碳分解成分的气敏材料提供了理论信息,支持其作为一种化学传感器,基于分解成分分析应用于SF气体绝缘设备的状态监测和缺陷诊断。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/f8c180b5fadb/ao0c02499_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/714e5463463d/ao0c02499_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/52fe5e65902a/ao0c02499_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/c7e27c46a47d/ao0c02499_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/ed35be827c5b/ao0c02499_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/f8c180b5fadb/ao0c02499_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/714e5463463d/ao0c02499_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/52fe5e65902a/ao0c02499_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/c7e27c46a47d/ao0c02499_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/ed35be827c5b/ao0c02499_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5abe/7469397/f8c180b5fadb/ao0c02499_0007.jpg

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