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A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer

1
College of Engineering and Technology, Southwest University, Chongqing 400715, China
2
State Grid Chongqing Shiqu Power Supply Company, Chongqing 400015, China
*
Author to whom correspondence should be addressed.
Nanomaterials 2018, 8(9), 646; https://doi.org/10.3390/nano8090646
Received: 23 July 2018 / Revised: 8 August 2018 / Accepted: 14 August 2018 / Published: 22 August 2018
In this paper, a Ni-doped MoS2 monolayer (Ni-MoS2) has been proposed as a novel gas adsorbent to be used in SF6-insulated equipment. Based on the first-principles calculation, the adsorption properties of Ni-MoS2 to SO2 and H2S molecules, the main decomposition components of SF6 under a partial discharge (PD) condition have been studied. The adsorption energy, charge transfer, and structural parameters have been analyzed to find the most stable gas-adsorbed Ni-MoS2. Furthermore, the density of states (DOS), projected density of states (PDOS), and electron density difference were employed to explore the interaction mechanism between SO2, H2S, and the Ni-MoS2 surface. It is found that the H2S molecule and SO2 molecule interact with the Ni-MoS2 surface by strong adsorption energy. Therefore, we conclude that the interaction between these two kinds of gases and the Ni-MoS2 monolayer belongs to chemisorption, and the Ni-MoS2 monolayer might be a promising gas adsorbent for the fault recovery of SF6-insulated equipment. Additionally, we have to point out that all of the conclusions only considered the final adsorption energy, the barrier in the transition state has not been analyzed in this paper. View Full-Text
Keywords: SF6 decomposition components; Ni-MoS2 adsorbent; surface adsorption; DFT calculations SF6 decomposition components; Ni-MoS2 adsorbent; surface adsorption; DFT calculations
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Wei, H.; Gui, Y.; Kang, J.; Wang, W.; Tang, C. A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer. Nanomaterials 2018, 8, 646.

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