Adsorption of SF₆Decomposition Components on Pt-Doped Graphyne Monolayer: A DFT Study

Abstract

To propose a novel type of sensing material applied in the field of sulfur hexafluoride (SF 6) insulated gas, we investigated the adsorption performance of SF 6 decomposed species (H 2 S, SO 2 , and SOF 2) on Pt-doped graphyne (GD) monolayer. We initially studied the possible stable structure of Pt-GD monolayer and found that the Pt dopant preferred adsorption onto the C≡C bond. We further investigated electronic differential density, band structure, and density of states to evaluate the chemical and physical interactions between Pt-GD and four typical gases, namely, H 2 S, SO 2 , SOF 2 , and SF 6. The results indicated that only H 2 S, SO 2 , and SOF 2 molecules were adsorbed onto the Pt-GD with strong chemical interactions due to the large adsorption energy, evident electronic differential density change, and orbital hybridization. These results showed that the strong interactions were caused by the Pt dopant. The conductivity of monolayer was enhanced by H 2 S but was weakened by SO 2 and SOF 2. The adsorption capacity occurred in the following order: SO 2 > H 2 S > SOF 2 > SF 6. Our work determined the stable Pt doping structure on GD and provided theoretical support for a novel material realizing the operation state evaluation of SF 6 insulated gas equipment. INDEX TERMS SF 6 decomposition components, Pt-doped graphyne, surface adsorption, DFT. XIN HE was born in Guangan, Sichuan, China, in 1996. He received the B.S. degree in automation from Southwest University, China, in 2017, where he is currently pursuing the M.S. degree with the College of Engineering Technology. His research interests include high-voltage electric equipment insulation online monitoring and fault diagnosis. ZHUYU DING was born in Dianjing, Chongqing, China. He received the B.Sc. degree in computer science and technology and the M.Sc. degree in agricultural mechanization engineering from Southwest University, China, in 2005 and 2009, respectively, where he is currently an Associate Professor with the College of Engineering Technology. His main research interests include agricultural mechanization and mechatronics.

Adsorption Property of CS2 and COF2 on Nitrogen-Doped Anatase TiO2(101) Surfaces: A DFT Study

“…With a remarkably high catalytic property, TiO 2 (101) nanotubes with good surface thermodynamic stability 3 have attracted considerable interest as gas sensors. 18 , 19 Noble metal doping of TiO 2 can improve the gas-sensing ability for specific gases.…”

“…SF 6 has been utilized widely in electrical equipment − because of its excellent arc extinguishing performance and insulation characteristics. − However, harmful insulation defects are inevitably generated in the production, transportation, installation, and operation via vibration, mechanical friction, collision, and other factors. Moreover, such insulation defects would cause partial discharge (PD), which is also the mark of insulation defects.…”

“…With a remarkably high catalytic property, TiO 2 (101) nanotubes with good surface thermodynamic stability have attracted considerable interest as gas sensors. , Noble metal doping of TiO 2 can improve the gas-sensing ability for specific gases. − Currently, the nitrogen-doped anatase TiO 2 (N–TiO 2 ) nanotube for photocatalytic activity has been studied. − The literature reported the detection of SF 6 sulfur-containing decomposition components, namely, SOF 2 , SO 2 F 2 , and SO 2 , by N-doped anatase TiO 2 . However, there are few studies about the adsorption of SF 6 carbon-containing decomposition components on the N–TiO 2 nanotube material, especially some key SF 6 decomposition components, namely, CS 2 and COF 2 .…”

Tritiated Sulfur Hexafluoride Disposition Strategies

“…Many authors report selective adsorption of SF6 decomposition byproducts in theoretical studies for the purpose of developing sensing materials, however selective adsorbents of SF6 decomposition byproducts for purification purposes are not reported. 58,59,60 References 6 and 48 describe an evaluation of limestone/calcium carbonate (CaCO3) as a chemical sorbent for HF. In one case, sodium bicarbonate is described as necessary to supplement the calcium carbonate to adequately capture HF.…”

Platinum-Doped Anatase (101) Surface as Promising Gas-Sensor Materials for HF, CS2, and COF2: A Density Functional Theory Study

“…Considering the remarkably high catalytic property, , the exploration of noble metal-doped anatase titania (101) for the detection of some SF 6 decomposition components of online internal insulation defect diagnosis of a gas electrical device via decomposition products analysis has been studied, − and Pt doped TiO 2 has a nice gas-sensitivity performance on SOF 2 , SO 2 F 2 , SO 2 , NO, CO, and N 2 O 4. − However, there are a few of studies about the gas-sensing property of some key SF 6 characteristic decomposition components on noble metal-doped TiO 2 nanotube materials, that is, HF, CS 2 , and COF 2 , which could better indicate the internal insulation defects of the gas electrical device. − The contents of CS 2 could be 12 μL/L and those of COF 2 could be 80 μL/L during the operation of the gas electrical device. In this paper, in order to study the gas-sensing characteristics of Pt-doped anatase TiO 2 (Pt-TiO 2 ) for HF, CS 2 , and COF 2 , we calculated and analyzed the adsorption property, including binding energy, charge transfer, and density of states.…”