Calculation of Adsorption Performance Ti Dopped with MoS2 to CF4,C2F6 and COF2 Based on the First-principle

ZHANG Xiaoxing; WANG Jincong; CHEN Dachang; TIAN Shuangshuang; ZHANG Guozhi; WANG Lujun; WU Tiezhou

doi:10.13296/j.1001-1609.hva.2021.03.016

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Calculation of Adsorption Performance Ti Dopped with MoS₂ to CF₄,C₂F₆ and COF₂ Based on the First-principle

更新时间：2025-04-26

- Calculation of Adsorption Performance Ti Dopped with MoS₂ to CF₄,C₂F₆ and COF₂ Based on the First-principle
- High VoltageApparatus Vol. 57, Issue 3, Pages: 89-96+103(2021)
- 作者机构：
  
  1. 湖北工业大学新能源及电网装备安全监测湖北省工程研究中心
  2. 重庆大学输配电装备及系统安全与新技术国家重点实验室
  3. 武汉大学电气与自动化学院
- 作者简介：
- 基金信息：
- DOI：10.13296/j.1001-1609.hva.2021.03.016
  CLC： TM213
- Published：2021
- 稿件说明：
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[1]张晓星,王锦聪,陈达畅,田双双,张国治,王鹿军,吴铁洲.基于第一性原理计算Ti掺杂MoS_2对CF_4、C_2F_6和COF_2的吸附性能[J].高压电器,2021,57(03):89-96+103.

ZHANG Xiaoxing, WANG Jincong, CHEN Dachang, et al. Calculation of Adsorption Performance Ti Dopped with MoS₂ to CF₄,C₂F₆ and COF₂ Based on the First-principle[J]. High voltageapparatus, 2021, 57(3): 89-96+103.
[1]张晓星,王锦聪,陈达畅,田双双,张国治,王鹿军,吴铁洲.基于第一性原理计算Ti掺杂MoS_2对CF_4、C_2F_6和COF_2的吸附性能[J].高压电器,2021,57(03):89-96+103. DOI： 10.13296/j.1001-1609.hva.2021.03.016.

ZHANG Xiaoxing, WANG Jincong, CHEN Dachang, et al. Calculation of Adsorption Performance Ti Dopped with MoS₂ to CF₄,C₂F₆ and COF₂ Based on the First-principle[J]. High voltageapparatus, 2021, 57(3): 89-96+103. DOI： 10.13296/j.1001-1609.hva.2021.03.016.

摘要

近年来

碳氟类环保绝缘气体作为在一定条件下具有潜力替代SF

气体而被广泛关注

其中CF

、C

和COF

为碳氟类绝缘气体的3种主要分解产物。文中基于第一性原理探讨分析了以上3种气体在Ti掺杂MoS

上的吸附特性

计算并比较了不同气体分子在吸附时所产生的吸附能、电荷转移量以及态密度等吸附参数。结果显示

Ti-MoS

对COF

产生了较强的吸附作用

对CF

、C

则表现出不敏感性

其相互作用力主要为范德华力。在吸附COF

后

Ti-MoS

电导率会提升

而在吸附CF

和C

后Ti-MoS

电导率会降低。因此Ti掺杂MoS

对3种气体具有选择性检测

在气体绝缘设备在线监测领域有可能作为一种新型的电阻型气敏传感器。

Abstract

In recent years

fluorocarbon environment-friendly insulating gas as a potential alternative to SF

gas un-der certain conditions has been widely concerned

in which CF

and COF

are the three main decompositionproducts of carbon-fluorine insulating gas.In this paper

the adsorption ch

aracteristics of above three types of gaseson Ti doped MoS

are discussed based on the first-principle.The adsorption energy

charge transfer and state densityof different gas molecules are calculated and compared in case of absorption of different molecule of gases.It isshown by the result that Ti-MoS

has a strong adsorption on COF

is insensitive to CF

and C

and its interactionforce is mainly Van der Waals force.After the adsorption of COF

the conductivity of Ti-MoS

will increase

while

the conductivity of Ti-Mo S

will decrease after the adsorption of CF

and C

.Therefore

Ti-doped MoS

can selec-tively detect three kinds of gases

which may be used as a new type of resistance gas sensor in the field of on-linemonitoring of gas insulated equipment.

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