Adsorption mechanism of hydrogen sulfide and sulfur dioxide on Au–MoS2 monolayer. (November 2019)

• Record Type: Journal Article
• Authors: Gui, Yingang; Chen, Jun; Wang, Weibo; Zhu, Yan; Tang, Chao; Xu, Lingna
• Is Part Of: Superlattices and microstructures. Volume 135(2019)
• Publication Date: 2019-11
• Subjects: SF6 decompositions -- Au–MoS2 monolayer -- Adsorption; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2019.106280
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: Based on density functional theory (DFT) theoretical calculations, Au–MoS2 monolayer was used as the adsorbent to remove the typical decomposition components (H2 S and SO2 ) generating in SF6 -insulated equipment. The adsorption structure, adsorption energy, charge transfer, HOMO, LUMO, and the density of states (DOS) of single and double H2 S and SO2 molecules adsorption on Au–MoS2 monolayer were analyzed. It is found that Au atom acts as the active site for gas adsorption, and the gas molecules tend to adsorb on Au–MoS2 monolayer surface at Au doping site by building a chemical bond with Au atom. H2 S adsorption makes the conductivity of the adsorption system increase. On the contrary, SO2 adsorption leads to the decrease of adsorption system. Due to the strong repulsive force between gas molecules, Au–MoS2 monolayer only shows strong interaction to one of the gas molecule during the double gas molecules adsorption process. The adsorption energy of single and double H2 S adsorption are −0.96 eV, −1.35 eV, and single and double SO2 adsorption are −1.18 eV and −1.44 eV. In conclusion, Au–MoS2 monolayer shows optimal adsorption ability to H2 S and SO2, which makes it potential adsorbent material using in SF6 -insulated equipment. Highlights: It is the first time that Au–MoS2 is used as the adsorbent to remove the decomposition components of SF6 . Au–MoS2 shows good adsorption properties to H2 S and SO2 by physical absorption and chemisorption. The theoretical calculation results are important to guide the experiments on preparing Au–MoS2 based adsorbent.