Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer

Ag-modified hexagonal GaN monolayer as an innovative gas detector toward SF6 decomposed species: insights from the first-principles computations

Adsorption and sensing performances of transition metal (Ag, Pd, Pt, Rh, and Ru) modified WSe2 monolayer upon SF6 decomposition gases (SOF2 and SO2F2)

Nowadays, the two-dimensional semiconductor-based sensor has been widely used to sense different toxic gas and vapour molecules due to their high sensitivity, selectivity, and stability. In the present work, we explored the structural firmness including electronic properties and adsorption behaviour of insulating gas, sulfur hexafluoride (SF6), and its decomposed form thionyl fluoride (SOF2) on Tricycle Red Phosphorene (TRP) using density functional theory method. Noticeably, the TRP nanosheet shows semiconducting nature with an indirect band gap of 1.139 eV. Chiefly, three dissimilar prominent interaction sites comprising bridge, top, and valley-sites of SF6 and SOF2 gases on TRP nanosheet were explored. In addition, the computed adsorption energy of these interaction sites is observed between −0.089 eV to −0.407 eV supporting van der Waals's interaction with regard to insulating gas and TRP substrate. The overall outcomes support that the TRP nanosheet can be cogently used as a sensor to monitor the leakage of insulating gases present in gas-insulated switch gears. 

SF6 and SOF2 interaction studies on novel Tricycle Red Phosphorene sheets based on first-principles studies

Detection of oil dissolved gases is of great significance to diagnose the diverse insulation faults in oil-immersed transformers. Therefore, the Metal oxides (CuO, NiO) doped SnS2 monolayer were exploited to reveal their gas-sensing properties to the typical oil dissolved gases (C2H4, CH4, H2) and H2O. Based on density functional theory calculations, the most stable modified substrate and adsorption structures were selected according to adsorption energy and geometry optimization. In addition, the gas-sensing mechanisms were obtained through the analysis of the adsorption structure, molecular orbit, charge transfer, total density of states and projected density of states. For gases adsorption on CuO-SnS2 the adsorption capacity is ranked as: C2H4 > H2O > H2 > CH4. For NiO-SnS2 the adsorption capacity is ranked as: H2O > C2H4 > H2 > CH4. By contrast, CuO-SnS2 shows higher superiority towards C2H4 adsorption, while the adsorption energy of CH4 ,H2 and H2O on NiO-SnS2 is more prominent than that of CuO-SnS2. Considering the ameliorative electronic properties and appropriate adsorption energy, NiO-SnS2 can be a potential candidate sensor for C2H4.

Liang Ran

Papers

Aun (n = 1–4) cluster doped MoSe2 nanosheet as a promising gas-sensing material for C2H4 gas in oil-immersed transformer

Adsorption properties of Ag2O–MoSe2 towards SF6 decomposed products

Adsorption characteristics of H2S, SO2, SO2F2, SOF2, and N2 on NiO–MoSe2 monolayer for gas-sensing applications

Co, Rh decorated GaNNTs for online monitoring of characteristic decomposition products in oil-immersed transformer