Adsorption behavior of Rh -doped MoS 2 monolayer towards SO 2, SOF 2, SO 2 F 2 based on DFT study

被引：55
作者：
Gui, Xianxian [1 ]
Zhou, Qu [1 ]
Peng, Shudi [2 ]
Xu, Lingna [1 ]
Zeng, Wen [3 ]
机构：
[1] Southwest Univ, Coll Engn & Technol, Chongqing 400715, Peoples R China
[2] State Grid Chongqing Elect Power Co, Chongqing Elect Power Res Inst, Chongqing 401123, Peoples R China
[3] Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400044, Peoples R China
来源：
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2020年 / 122卷
基金：
中国国家自然科学基金;
关键词：
SF6 DECOMPOSITION COMPONENTS; PROMISING CANDIDATE; SENSING PROPERTIES; GAS; NI; PD; MOLECULE; SURFACE; CO; NANOSHEETS;
D O I：
10.1016/j.physe.2020.114224
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
It is essential to detect the characteristic gas products of SF6 decomposition for fault diagnosis of gas-insulated switchgear (GIS). The model of Rh doped MoS2 was built by Materials Studio software. The micro process of three SF6 partial dissociation products (SO2, SOF2, SO2F2) approaching the Rh–MoS2 surface and reaching a stable state was simulated. The modification effect of Rh doped MoS2 was studied by the key adsorption parameters such as the adsorption structure, bandgap, absorption energy, charge transfer, the total and partial density of states and electron density difference. As a result, the electrical property and chemical activity are significantly improved in comparison with the pristine MoS2 monolayers by selecting the most stable Rh doping site. Simultaneously, it was found that Rh–MoS2 monolayer had good selectivity and gas sensitivity to SO2 and SOF2 with chemical adsorption. It can also be proved by the desorption time. From the adsorption energy, the adsorption reaction of SO2F2 is not strong, but the transferred charge is large. © 2020 Elsevier B.V.
引用
收藏
页数：9
相关论文
共 52 条
  • [1] [Anonymous], [No title captured]
  • [2] [Anonymous], [No title captured]
  • [3] [Anonymous], [No title captured]
  • [4] Experimental Investigation of the Breakdown Voltage of CO2, N2, and SF6 Gases, and CO2-SF6 and N2-SF6 Mixtures under Different Voltage Waveforms
    Beroual, Abderrahmane
    Khaled, Usama
    Coulibaly, Mamadou-Lamine
    [J]. ENERGIES, 2018, 11 (04)
  • [5] High selectivity n-type InSe monolayer toward decomposition products of sulfur hexafluoride: A density functional theory study
    Chen, Dachang
    Zhang, Xiaoxing
    Cui, Hao
    Tang, Ju
    Pi, Shoumiao
    Cui, Zhaolun
    Li, Yi
    Zhang, Ying
    [J]. APPLIED SURFACE SCIENCE, 2019, 479 : 852 - 862
  • [6] Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF6 decompositions based on first-principle study
    Chen, Dachang
    Zhang, Xiaoxing
    Tang, Ju
    Cui, Zhaolun
    Cui, Hao
    [J]. JOURNAL OF HAZARDOUS MATERIALS, 2019, 363 : 346 - 357
  • [7] Pt & Pd decorated CNT as a workable media for SOF2 sensing: A DFT study
    Cui, Hao
    Zhang, Xiaoxing
    Chen, Dachang
    Tang, Ju
    [J]. APPLIED SURFACE SCIENCE, 2019, 471 : 335 - 341
  • [8] Pd-doped MoS2 monolayer: A promising candidate for DGA in transformer oil based on DFT method
    Cui, Hao
    Zhang, Xiaoxing
    Zhang, Guozhi
    Tang, Ju
    [J]. APPLIED SURFACE SCIENCE, 2019, 470 : 1035 - 1042
  • [9] Stabilizing MoS2 Nanosheets through SnO2 Nanocrystal Decoration for High-Performance Gas Sensing in Air
    Cui, Shumao
    Wen, Zhenhai
    Huang, Xingkang
    Chang, Jingbo
    Chen, Junhong
    [J]. SMALL, 2015, 11 (19) : 2305 - 2313
  • [10] Theoretical study on the interaction between SF6 molecule and BaTiO3(001) surface: A DFT study
    Cui, Zhaolun
    Zhang, Xiaoxing
    Chen, Dachang
    Tian, Yuan
    [J]. APPLIED SURFACE SCIENCE, 2019, 483 : 409 - 416
123456