Adsorption of SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2) on Sc-doped MoS2 surface: A DFT study

Paul, 2014, SF6 concentration sensor for gas-insulated electrical switchgear, Sens. Actuators, A, 206, 51, 10.1016/j.sna.2013.11.024 Zhang, 2009, Kernel statistical uncorrelated optimum discriminant vectors algorithm for GIS PD recognition, IEEE Trans. Dielectr. Electr. Insul., 16, 206, 10.1109/TDEI.2009.4784569 Zeng, 2018, Hybrid numerical simulation of decomposition of SF6 under negative DC partial discharge process, Plasma Chem. Plasma Process., 39, 205, 10.1007/s11090-018-9941-z Purnomoadi, 2020, Spacer flashover in Gas Insulated Switchgear (GIS) with humid SF6 under different electrical stresses, Int. J. Electr. Power Energy Syst., 116, 10.1016/j.ijepes.2019.105559 Zeng, 2019, Evaluating the DC partial discharge based on SF6 decomposition characteristics, IEEE Trans. Power Delivery, 34, 1383, 10.1109/TPWRD.2019.2900508 Wu, 2019, Triangle fault diagnosis method for SF6 gas insulated equipment, IEEE Trans. Power Delivery, 34, 1470, 10.1109/TPWRD.2019.2907006 Ogawa, 2010, Simple and effective method for producing [11C] phosgene using an environmental CCl4 gas detection tube, Nucl. Med. Biol., 37, 73, 10.1016/j.nucmedbio.2009.08.008 Zavahir, 2018, Molecular spectroscopy-Information rich detection for gas chromatography, TrAC Trends Analy. Chem., 99, 47, 10.1016/j.trac.2017.11.014 Tillekaratne, 2016, Ethylene hydrogenation catalysis on Pt(111) single-crystal surfaces studied by using mass spectrometry and in situ infrared absorption spectroscopy, Surf. Sci., 652, 134, 10.1016/j.susc.2015.11.005 Kathiravan, 2019, Highly enhanced hydrogen sensing properties of sericin-induced exfoliated MoS2 nanosheets at room temperature, Sens. Actuators, B, 279, 138, 10.1016/j.snb.2018.09.104 Jeong, 2020, Direct synthesis, characterization, and reverse electrodialysis applications of MoS2 thin film on aluminum foil, Mater. Charact., 164, 10.1016/j.matchar.2020.110361 Gui, 2019, Adsorption mechanism of hydrogen sulfide and sulfur dioxide on Au-MoS2 monolayer, Superlattices Microstruct., 135, 10.1016/j.spmi.2019.106280 Li, 2020, Palladium modified MoS2 monolayer for adsorption and scavenging of SF6 decomposition products: A DFT study, Phys. E: Low-dimensional Syst. Nanostruct., 123, 10.1016/j.physe.2020.114178 Gui, 2020, Adsorption behavior of Rh-doped MoS2 monolayer towards SO2, SOF2, SO2F2 based on DFT study, Phys. E: Low-dimensional Syst. Nanostruct., 122, 10.1016/j.physe.2020.114224 Wang, 2019, Gas sensing performances and mechanism at atomic level of Au-MoS2 microspheres, Appl. Surf. Sci., 490, 124, 10.1016/j.apsusc.2019.06.075 Abbas, 2018, Inorganic molecule (O2, NO) adsorption on nitrogen- and phosphorus-doped MoS2 monolayer using first principle calculations, RSC Adv., 8, 38656, 10.1039/C8RA07638C Cui, 2019, Pd-doped MoS2 monolayer: A promising candidate for DGA in transformer oil based on DFT method, Appl. Surf. Sci., 470, 1035, 10.1016/j.apsusc.2018.11.230 Zhao, 2018, Effect of Ho dopant on the ferromagnetic characteristics of MoS2 nanocrystals, Phys. Chem. Chem. Phys.: PCCP, 21, 232, 10.1039/C8CP05790G Wang, 2018, Adsorption of phenol and hydrazine upon pristine and X-decorated (X = Sc, Ti, Cr and Mn) MoS2 monolayer, Appl. Surf. Sci., 439, 350, 10.1016/j.apsusc.2018.01.036 Basumatary, 2020, Conductivity-tailored PtNi/MoS2 3D nanoflower catalyst via Sc doping as a hybrid anode for a variety of hydrocarbon fuels in proton exchange membrane fuel cells, Appl. Catal. B, 267, 10.1016/j.apcatb.2020.118724 Fu, 2019, DFT calculations: A powerful tool for better understanding of electrocatalytic oxygen reduction reactions on Pt-based metallic catalysts, Comput. Mater. Sci., 170, 10.1016/j.commatsci.2019.109202 Delley, 2000, From molecules to solids with the DMol3 approach, J. Chem. Phys., 113, 7756, 10.1063/1.1316015 Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 78, 1396, 10.1103/PhysRevLett.78.1396 Wang, 2020, Gas sensing mechanism of dissolved gases in transformer oil on Ag-MoS2 monolayer: A DFT study, Phys. E: Low-dimensional Syst. Nanostruct., 118, 10.1016/j.physe.2019.113947 Wrasse, 2012, First principles study of native defects in BeO, Phys. Proc., 28, 79, 10.1016/j.phpro.2012.03.675 Mulliken, 1955, Electronic population analysis on LCAO-MO molecular wave functions. II. Overlap populations, bond orders, and covalent bond energies, J. Chem. Phys., 23, 1841, 10.1063/1.1740589 Boys, 2002, The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Mol. Phys., 100, 65, 10.1080/00268970110088901 Dong, 2017, A first principle simulation of competitive adsorption of SF6 decomposition components on nitrogen-doped anatase TiO2 (101) surface, Appl. Surf. Sci., 422, 331, 10.1016/j.apsusc.2017.06.039 Zhang, 2016, First-principles study of SF6 decomposed gas adsorbed on Au-decorated graphene, Appl. Surf. Sci., 367, 259, 10.1016/j.apsusc.2016.01.168 Miao, 2020, Hetero-atom-doped carbon dots: Doping strategies, properties and applications, NANO Today, 33, 10.1016/j.nantod.2020.100879 Oreshonkov, 2021, Experimental and DFT study of BaLaCuS3: Direct band gap semiconductor, J. Phys. Chem. Solids, 148, 10.1016/j.jpcs.2020.109670 Reshak, 2013, Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X=S, Se): DFT study, Mater. Res. Bull., 48, 4555, 10.1016/j.materresbull.2013.07.056 Qian, 2020, First-principles insight into Au-doped MoS2 for sensing C2H6 and C2H4, Front. Mater., 7, 10.3389/fmats.2020.00022 Gui, 2019, Effect of nickel doping on adsorption of SF6 decomposition products over MoS2 surface, Jom, 71, 3971, 10.1007/s11837-019-03586-6 Wang, 2019, Adsorption of H2O molecule on TM (Au, Ag) doped-MoS2 monolayer: A first-principles study, Phys. E: Low-dimensional Syst. Nanostruct., 113, 72, 10.1016/j.physe.2019.05.006 Qian, 2019, H2S and SO2 adsorption on Pt-MoS2 adsorbent for partial discharge elimination: A DFT study, Results Phys., 12, 107, 10.1016/j.rinp.2018.11.035 Wang, 2020, Direct observation of the hysteretic Fermi level modulation in monolayer MoS2 field effect transistors, Curr. Appl Phys., 20, 298, 10.1016/j.cap.2019.11.021 Wei, 2020, The improved photoresponse properties of self-powered NiO/ZnO heterojunction arrays UV photodetectors with designed tunableFermi level of ZnO, J. Colloid Interface Sci., 577, 279, 10.1016/j.jcis.2020.05.077 Katba, 2017, Doping induced modifications in the electronic structure and magnetism of ZnO films: Valence band and conduction band studies, Appl. Surf. Sci., 423, 100, 10.1016/j.apsusc.2017.06.139 Fujisawa, 2017, Comparative study of conduction-band and valence-band edges of TiO2, SrTiO3, and BaTiO3 by ionization potential measurements, Chem. Phys. Lett., 685, 23, 10.1016/j.cplett.2017.07.031 Suman, 2020, DFT analysis of H2S adsorbed zigzag and armchair graphene nanoribbons, Chem. Phys. Lett., 745, 10.1016/j.cplett.2020.137280 Xu, 2020, Theoretical study of the adsorption behaviors of gas molecules on the Au-functionalized MoS2 nanosheets: A search for highly efficient gas sensors, Comput. Theor. Chem., 1188, 10.1016/j.comptc.2020.112935 Zhou, 2017, Adsorption behavior of SO2 on vacancy-defected graphene: A DFT study, J. Phys. Chem. Solids, 109, 40, 10.1016/j.jpcs.2017.05.007 Gui, 2019, DFT-based study on H2S and SOF2 adsorption on Si-MoS2 monolayer, Results Phys., 13, 10.1016/j.rinp.2019.102225 Huang, 2020, Analysis of adsorption properties of SF6 decomposed gases (SOF2, SO2F2, SF4, CF4, and HF) on Fe-doped SWCNT: A DFT study, Appl. Surf. Sci., 505, 10.1016/j.apsusc.2019.144622 Pipornpong, 2018, DFT investigation on adsorption of di-, tri- and tetra-atomic gases on Sc-doped ZnO sodalite like cage for gas sensing purpose, Mater. Chem. Phys., 217, 63, 10.1016/j.matchemphys.2018.06.051 Beheshtian, 2012, Detection of phosgene by Sc-doped BN nanotubes: A DFT study, Sens. Actuators, B, 171–172, 846, 10.1016/j.snb.2012.05.082 Tong, 2020, Sc-doped NiO nanoflowers sensor with rich oxygen vacancy defects for enhancing VOCs sensing performances, J. Alloy Compd. Xu, 2020, Adsorption and diffusion behaviors of H2, H2S, NH3, CO and H2O gases molecules on MoO3 monolayer: A DFT study, Phys. Lett. A, 384, 10.1016/j.physleta.2020.126533 Zhang, 2017, Understanding of SF6 decompositions adsorbed on cobalt-doped SWCNT: A DFT study, Appl. Surf. Sci., 420, 371, 10.1016/j.apsusc.2017.05.163 Zhang, 2018, Adsorption mechanism of SF6 decomposition components onto N, F-co-doped TiO2: A DFT study, J. Fluorine Chem., 213, 18, 10.1016/j.jfluchem.2018.05.014 Zhang, 2013, A DFT study of SF6 decomposed gas adsorption on an anatase (101) surface, Appl. Surf. Sci., 286, 47, 10.1016/j.apsusc.2013.09.005