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

• Published in: Nanomaterials (Basel, Switzerland) Vol. 8; no. 9; p. 646
• Main Authors: Wei, Huangli, Gui, Yingang, Kang, Jian, Wang, Weibo, Tang, Chao
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI 22.08.2018; MDPI AG
• Subjects: DFT calculations; Ni-MoS2 adsorbent; SF6 decomposition components; surface adsorption; SF6 decomposition components; Ni-MoS2 adsorbent; surface adsorption; DFT calculations
• ISSN: 2079-4991; 2079-4991
• DOI: 10.3390/nano8090646

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.