SF6 Decomposition Products Research Articles

The gas-sensing mechanism of Nb2C monolayer for SF6 decomposition based on the DFT study

Abstract During fault analysis of gas-insulated switchgear (GIS), continuous monitoring of the gases produced by the decomposition of SF6 is critical to the safe operation of the equipment. Although a variety of gas detection technologies are currently available on the market, low-power gas detection devices for SF6 decomposition products are still in the development stage, and technological advances in this area are of great significance for improving the reliability of GIS systems. Based on the density functional theory (DFT), the Nb2C crystal surface structure was established and six adsorption structures of SO2, H2S, SOF2, SO2F2, HF and CO gas molecules on Nb2C crystal surface were constructed by geometrical optimization in this paper. The gas-sensitive properties of each adsorption system were explored in terms of adsorption energy, charge transfer, electron density, density of states and recovery time. The results showed that the Nb2C crystal surface was unfit HF and CO gases detection, both of which showed weak physical adsorption; the adsorption energies of SO2, H2S, SOF2, and SO2F2 on the Nb2C crystal surface were −1.846 eV, −1.081 eV, −5.270 eV, and −10.582 eV, respectively, and all of them were strong chemical adsorption. It was further shown by theoretical recovery time calculations that the Nb2C crystal surface can act as SOF2 and SO2F2 gas scavengers, and are able to desorb H2S (4.69 s) and SO2 (2.26 s) gases by appropriately increasing the temperature, but the Nb2C crystal surface is more suitable for use as a low-power gas-sensitive material for H2S gas detection. Therefore, Nb2C is anticipated to be a promising material for high response, low-power consumption and fast recovery for H2S gas detection in SF6 decomposition gas.

A DFT study of SF6 decomposition products (H2S, SO2, and CS2) adsorption and detection on Pd-ZnO/SnS2 ternary composites

Real-time and accurate detection of SF6 decomposition products is a crucial approach to diagnosing internal faults of gas-insulated switchgear (GIS). However, the limited sensitivity and selectivity of SnS2 gas sensors have hindered their further development and application. This study employs density functional theory to design the optimal Pd-ZnO/SnS2 monolayer structure and investigate its adsorption behavior toward H2S, SO2, and CS2. The findings indicate that Pd atom doping and ZnO nanoparticle incorporation significantly enhance the conductivity of the SnS2 monolayer, reducing the band gap to 0.54 eV and lowering the work function by 5.019 eV. Regarding gas adsorption and sensing, the Pd-ZnO/SnS2 monolayer outperforms intrinsic SnS2 and ZnO/SnS2, showing the order in which SF6 decomposition products are selected is: CS2 > SO2 > H2S. Additionally, the sensitivity and recovery time of Pd-ZnO/SnS2 as a gas sensor were evaluated, confirming its excellent sensing performance for SO2 and CS2 detection. This study provides theoretical insights to advance the application of gas sensors in online insulation equipment monitoring.

Dual-species sensor using time-division multiplexed laser absorption spectroscopy for hydrogen sulfide and carbon monoxide measurement in SF6 insulated equipment fault detection

To address the issues of high detection limits, long response times, and susceptibility to cross-interference in the detection of characteristic gases CO and H2S produced by SF6 electrical equipment failures, a dual-species laser sensor prototype for SF6 decomposition products in electrical equipment was developed based on tunable diode laser absorption spectroscopy (TDLAS). The absorption lines of 2334 nm and 1576 nm were selected for CO and H2S, respectively. The concentration inversion was performed using wavelength modulation spectroscopy (WMS) with first harmonic normalization of the second harmonic. The experimental results demonstrate that a rapid response time of ∼30 s is achieved and the sensor has detection accuracies of 0.59 % for CO and 2.09 % for H2S, with minimum detection limits of 0.46 ppb and 14.00 ppb, respectively. The dual-species laser sensor allows for convenient, rapid, and precise detection of CO and H2S, showing promising application prospects in electrical environment monitoring.

Density-functional theory study of SnSe/GeSe heterostructure for gaseous sulfur hexafluoride decomposition products sensing

Partial discharge, local overheating and other factors will lead to the decomposition of superior dielectric gas sulfur hexafluoride (SF6) used in gas insulated substations (GIS). Detecting gaseous sulfur hexafluoride (SF6) decomposition products by gas sensors to diagnose early latent insulation failures is a potential approach to guarantee safety and reliability of gas insulated substations (GIS). However, the main difficulties in the detection of SF6 decomposition products lie in sensitivity, operating temperature and sulfur poisoning of the sensor. Metal oxide selenides (MOSs)-based gas sensors suffer from high working temperature, long recovery time, and sulfur poisoning. Two dimensional selenides-based chemiresistor-type gas sensors have been reported to detect certain gases at room temperature. Compared with pristine materials, heterostructures usually have narrower band gaps and higher carrier mobility which promise low power and sensitivity. In this work, a SnSe/GeSe van der Waals heterostructure model is constructed and optimized to investigate the gas sensing properties by density functional theory (DFT) calculations. Compared with the pristine SnSe and the pristine GeSe, the SnSe/GeSe heterostructure exhibits huge adsorption energy and comparatively large charge transfer to the SF6 decomposition gases. The band structure analysis, charge analysis, electron localization function (ELF), and density of states (DOS) analysis suggest that the excellent sensing properties are contributed to the synergistic effect between the SnSe and the GeSe layers: both the layers transfer charge and orbitally interact with gas molecules. Besides, physical adsorption of the SF6 decomposition gases on SnSe/GeSe heterostructure avoids sulfur poisoning of the material, promising the recoverability and repeatability of detection. This study provides theoretical bases for the repeatable detection of SF6 decomposition products by SnSe/GeSe heterostructures and its potential in the design of electronic nose.

Ultrasensitive detection and sensitivity mechanism of SO2F2 in SF6 decomposition product based on TiO2-NiS heterojunction

SO2F2 is a typical fault product of SF6 electrical insulation equipment. Detecting SO2F2 can indicate whether the equipment is faulty. SO2F2 is a hazardous gas that can cause harm to the human body. This study reports on the development of the SO2F2 sensor using TiO2-NiS for the first time, and the investigation of its gas sensitivity to SO2F2 in SF6 background and air. The effective construction of the TiO2-NiS heterojunction was characterized via the XRD, SEM, and TEM. The TiO2-NiS heterojunction sensor for SO2F2 has a working temperature of 150°C in both SF6 and air environments with the response and recovery time of 6 s/2 s to 5 ppm SO2F2 in the air and 5 s/6 s in the SF6 environments, respectively. The sensor has a strong linear fit and a detection limit of 100 ppb. The long-term stability, selectivity, resistance to moisture, and responsiveness/recovery are features of this sensor. Furthermore, it was demonstrated that SO2F2 adsorption performance on the TiO2-NiS heterojunction outperformed that of TiO2 and NiS based on first principles, and density of states and differential charge density provided a more detailed description of the interaction between SO2F2 gas and the TiO2-NiS heterojunction. The oxygen competitive adsorption of SO2F2 and lattice oxygen molecules on the surface of TiO2-NiS heterojunction, as well as the interaction between adsorbed F2− on the TiO2-NiS heterojunction surface and SO2F2, may be used to characterise the sensing mechanism in the SF6. At the same time, the prepared SO2F2 sensor can effectively measure the concentration of SO2F2 through hardware, and give early warning when the concentration exceeds the safe value.

Theoretical and experimental study on gas sensing properties of SnO2-graphene sensor for SF6 decomposition products

Based on theoretical calculation and experimental detection, SnO2-modified graphene (SnO2-graphene) was proposed as a gas-sensing material for the SF6 characteristic decomposition products (SO2, H2S, SOF2, SO2F2) in SF6-insulated equipment. Based on density functional theory calculations, the most stable modifying structure of single and double SnO2 on the surface of graphene is optimized. The adsorption structure, adsorption energy, and charge transfer of four gas molecules on the surface of SnO2-graphene are calculated and analyzed. Then the total density of states (DOS) and partial density of states (PDOS) of the system before and after gas adsorption were compared and analyzed to explore the interaction mechanism between different gases and SnO2-graphene. In experimental study, graphene was prepared by the modified Hummers oxidation–reduction method in the laboratory. four concentration gradients of SnO2 modified on the surface of graphene, and then specific gas sensing experiments were carried out with 10, 25, 50, 100 ppm of the SF6 characteristic decomposition products. The gap between simulation and experiment is compared and analyzed, which lays a theoretical and experimental foundation for the development of new specific sensors.

DFT investigation of Pt-doped CTF-1 covalent triazine frameworks for adsorption and sensing of SF6 decomposition products

We report a computational investigation of the gas adsorption and sensing properties of pristine covalent triazine framework CTF-1 and its platinum atom (Pt)-doped counterpart towards SF6 decomposition products (i.e., H2S, SO2, SOF2, and SO2F2 gases). For this purpose, density-functional theory calculations are employed with the TPSS exchange-correlation functional (with the Grimme-D3 empirical dispersion correction) and a 6-31+G**/Lanl2DZ mixed basis set. Pt was found to interact with a nitrogen atom, distorting the planar structure. Our results reveal that the electronic bandgap of the pristine CTF-1 lowers noticeably following surface doping with a Pt atom (3.48 vs. 1.06 eV for pristine vs. Pt-doped CTF-1, respectively), enhancing the electrical conductivity of the gas sensor. In contrast to pristine CTF-1, which displays weak adsorption performance (with adsorption energies of −0.25, −0.27, −0.31, and −0.18 eV for H2S, SO2, SOF2, and SO2F2, respectively), Pt-doped CTF-1 exhibits strong interactions with the gas species (with adsorption energies of −1.93, −2.41, −6.27, and −7.98 eV for H2S, SO2, SOF2, and SO2F2, respectively) and high sensitivity in detecting the target gas species under study. Moreover, a density of states (DOS) analysis is conducted to further characterize the mechanisms involved in gas adsorption and sensing. All four degradation products decrease the bandgap of pristine CTF-1 and increase the bandgap in Pt-doped CTF-1. The latter is generally more pronounced. We conclude that Pt-doped CTF-1 could be a novel SF6 decomposition gas adsorbent and sensor and provide experimentalists with the essential physicochemical characteristics of the designed materials for future work.

Trace detection of SF6 gas decomposition component H2S based on Pr6O11-In2O3

Sulfur hexafluoride (SF6) from Gas Insulated Switchgear (GIS) will decompose and produce hydrogen sulfide (H2S) in the event of equipment failure. Therefore, the detection of H2S can determine whether the equipment has malfunctioned. Due to the low concentration of the SF6 decomposition product H2S and its application in industrial environments, sensors must have a low detection limit and rapid response time. Considering that the oxides of rare earth elements can improve the sensing characteristics, praseodymium oxide (Pr6O11)-indium oxide (In2O3) was prepared. The impact of Pr6O11 doping on In2O3 was investigated through characterization methods. To validate its feasibility for use in GIS, the best sensor (F3) exhibits good sensing characteristics for H2S in the SF6 and air ambient. The responses to 10 parts per million (ppm) H2S at 190°C were 146.6 in SF6 and 190.8 in air. In SF6 ambient, the F3 sensor demonstrated a low detection limit (50 parts per billion (ppb)). The good sensing characteristics are attributed to the doping of rare earth elements, which induces an increase in the proportion of defect oxygen and accelerate the chemical reaction. The sensing characteristics of the material can be attributed to the doping of Pr6O11 and the electronic effect. This study provides a novel approach for detecting H2S generated from SF6 decomposition.

CoO-SnSe monolayer: A high potential candidate for SF6 characteristic decomposition gas adsorption and detection

Insulation performance testing of gas-insulated switchgear (GIS) and treatment of SF6 decomposition products under partial discharge are two crucial studies. In this paper, the adsorption behavior and sensor properties of five characteristic decomposition gases of SF6 (HF, H2S, SO2, SOF2, SO2F2) on intrinsic and CoO-doped SnSe monolayers are investigated in detail based on density-functional theory. The results showed that the adsorption behaviors of HF, H2S, SOF2 and SO2F2 on SnSe monolayers were all physisorption among which the best adsorption was SO2 with an adsorption energy of −0.618 eV, which is a weak chemisorption. After doping with CoO, the adsorption capacity of SnSe monolayer for five gases was significantly enhanced, in which the adsorption energies for SO2 and SOF2 reached −1.356 eV and −1.175 eV, respectively. In addition, the conductivity of the system is greatly improved, with the bandgap changing from 1.129 eV to 0 eV. The microscopic mechanism of the interaction of gas molecules with CoO-SnSe monolayers has been revealed by energy band structure (Eg), density of states (DOS), Milligan charge analysis (∆Q) and electrostatic potential. Finally, the sensitivity (S) and desorption time (τ) of the five adsorption systems were calculated to illustrate the macroscopic gas-sensitive properties of the system. This work will help to explore the application of CoO-SnSe monolayers in SF6 decomposition gas sensing detection and adsorption treatment.

Adsorption performance of SF6 decomposition (SO2, SOF2, SO2F2) upon transition metal (Pt, Pd, Rh) modified GaSe monolayer

Detection and absorption of SF6 decomposition products in the gas-insulated switchgear (GIS), can greatly delay the aging of insulation media. Thus, the materials with more sensitive and better adsorption performance are aimed to find. In this study, Pt, Pd, and Rh modified GaSe are proposed as the gas sensing materials for detecting the characteristic decomposed gases (SO2, SOF2, SO2F2). The adsorption energy, density of states, energy band, electrical conductivity, recovery time are calculated to analyze the modification and gas adsorption processes. The applicability of the proposed material in three target gases is evaluated. The results show that GaSe doped with Pd, Pt, and Rh have better adsorption capacity for SO2, SOF2, and SO2F2. Moreover, the target gases can be quickly desorbed by heating after adsorption, ensuring the reusability of the GaSe material. Research content of this paper could provide reference to select suitable materials to detect SO2, SOF2, and SO2F2.

Quantitative detection of multicomponent SF6 decomposition products based on Fourier transform infrared spectroscopy combined with SCARS-DNN

Accurate and efficient quantitative analysis of the decomposition products of the insulating medium SF6 in gas-insulated switchgear (GIS) is important for an effective assessment of its internal insulation status. In this work, a quantitative calibration model of Fourier Transform Infrared Spectroscopy (FTIR) combined with SCARS-DNN (Stability Competitive Adaptive Reweighted Sampling-Deep Neural Network) is proposed for the rapid non-destructive detection of SF6 decomposition products. First, the interference of the background gas SF6 on the absorption spectra of the decomposition products is eliminated according to the Lambert-Beer law, while baseline correction and Savitzky-Golay (S-G) smoothing are used to remove baseline drift and noise. Subsequently, a Monte Carlo cross-validation method is used to detect and eliminate the anomalous samples. Then feature selection is performed using uninformative variable elimination (UVE) and stability competitive adaptive reweighted sampling (SCARS), and finally quantitative calibration models of FULL-DNN (full spectral band), UVE-DNN, and SCARS-DNN are developed. For the quantitative detection of SF6 decomposition products, the SCARS-DNN model had the best prediction performance with a maximum reduction of 96.18% in the root mean square error (RMSE) and 96.11% in the mean absolute percentage error (MAPE). Results reveal that the relative errors are basically kept below 1.36% when predicting the three decomposition products, even in the presence of a high level of SF6 interference. Therefore, the SCARS-DNN model is suitable for high-precision quantitative detection of SF6 decomposition gas.

Chemiresistive detection of SO2 in SF6 decomposition products based on ZnO nanorod/MoS2 nanoflower heterojunctions: Experimental and first-principles investigations

Sulfur dioxide (SO2) is a typical gas in SF6 discharge decomposition components. The detection of SO2 can reflect the safe operation of SF6 gas insulation equipment. In this paper, the ZnO nanorod/MoS2 nanoflower (ZnO NR/MoS2 NF) heterojunction was prepared by hydrothermal and physical mixing methods for the ultra-sensitive detection of SO2. In the two test environments of the air and SF6, the response and recovery time of the ZnO NR/MoS2 NF heterojunction sensor to 30 ppm SO2 are 52 s/5 s (11 s/7 s), respectively, and the response value of the sensor are 46.12% (47.33%) at 250 °C. The sensor shows excellent selectivity, moisture resistance, and long-term stability. Furthermore, it has been demonstrated through first principles calculations that the ZnO/MoS2 heterogeneous composite exhibits superior adsorption performance for SO2 compared to ZnO and MoS2 alone. The sensor mechanism in the air is mainly described as the interaction between SO2 and oxygen adsorbed on the surface of the sensitive material. The sensing mechanism under SF6 background gas can be described as the competitive adsorption of SO2 molecules with lattice oxygen molecules on the surface of ZnO NR/MoS2 NF heterojunction, and the reaction of F2− adsorbed on the surface of ZnO/MoS2 heterojunction with SO2 molecules.

Adsorption performance of Cu-MoTe2 on SF6 decomposition products: A first-principles study

Detection of SF6 decomposition components is one of the best ways to diagnose early latent insulation faults in gas-insulated equipment, which can effectively prevent sudden accidents. Metal-doped MoTe2 is widely used as a gas sensor material in the field of real-time monitoring of gas decomposition components due to its excellent adsorption properties. In this paper, the adsorption performance and sensing characteristics of Cu-MoTe2 adsorption of SF6 decomposition components including SO2, H2S and SOF2 are calculated and analyzed based on first-principle. The results show that: the adsorption energies of Cu-MoTe2 for SO2, H2S and SOF2 are −1.196 eV, −0.881 eV, −0.024 eV, indicating that the adsorption for SO2 and H2S are chemisorption. However, the adsorption of SOF2 is physisorption. The same result is obtained for the calculation of the DOS. The work function results indicate that the potential of Cu-MoTe2 for detecting SO2 and H2S as a field effect sensor. The adsorbent material has a high sensitivity of 273546.56 and 5820652.37 for H2S and SO2 gases, and good desorption time for H2S adsorption at room temperature. It can be seen that Cu-MoTe2 has the potential of the application of chemical sensor materials.

Density function theory study of TM (Pt,Pd,Ag) decorated ZrSSe for SF6 decomposition products

The detection of the main decomposition products of SF6 can effectively prevent the failure of GIS. In this work, three metals (Pt, Pd, and Ag) doped on ZrSSe monolayer are used to detect three gases of SF6 decomposition, namely SO2, H2S, and SO2F2. The results obtained through systematic analysis show that metals tend to be doped on the S surface of ZrSSe, and the gases adsorption systems of the original ZrSSe are all physical adsorption. After metals doping, SO2 and H2S are chemically adsorbed, and SO2F2 gas systems are still weakly physically adsorbed, and the same results as above can be obtained from DCD and DOS analysis. In terms of recovery time, the time of the SO2F2 adsorption systems is extremely short, indicating that the modified monolayer formed on ZrSSe doped with three metals is not suitable as a material for detecting SO2F2 gas, the gases can be detached from the substrate by changing the temperature. This research provides a theoretical basis for ZrSSe materials in gas sensors.

Research on detection technology of sulfur hexafluoride decomposition products of GIL based on carbon nanotubes

Sulfur hexafluoride (SF6) gas is a stable gas that is widely used in gas insulated lines (GILs) in power systems. However, in GIL, SF6 gas is in the environment of high temperature, high pressure and high voltage for a long time, SF6 gas will decompose into toxic gas, damage electrical equipment, and pose a huge threat to human body and ecological environment. In addition, SF6 gas is a greenhouse gas that is strictly forbidden to leak. Once leaked, it will cause great harm to the environment. Therefore, it is necessary to recover and purify the SF6 gas in the power system GIL. In this paper, a molecular model of carbon nanotubes is constructed, and the density functional theory is used to analyze the changes of charge distribution, density of states and molecular orbitals after adsorption of SF6 decomposition products by carbon nanotubes, and determine the gas-sensing response of carbon nanotubes to gas molecules characteristic.

Adsorption and Sensing of SF6 Decomposition Products by a Pd-Doped MoTe2 Monolayer: A First-Principles Study.

The detection of sulfur hexafluoride (SF6) decomposition components has become one of the best ways to diagnose early latent insulation faults in gas-insulated equipment, which can effectively prevent sudden accidents by identifying such faults. In this paper, we by first-principles theory investigated the adsorption and sensing behaviors of four typical SF6 decomposition components (H2S, SO2, SOF2, and SO2F2) on the pristine Pd-doped MoTe2 monolayer. The adsorption energy, work function, recovery time, charge density difference, density of state, and band structure of the adsorption structures are obtained as well as analyzed. The results indicate that the Pd dopant prefers to be trapped at the TMo site, with a binding energy of -2.25 eV. The Pd-MoTe2 chemisorbs the remaining gases except SO2xF2, with the adsorption capacity ranking as SOF2 > SO2 > H2S. The adsorption of gas molecules reduces the bandgap of Pd-MoTe2, thereby increasing conductivity. On the other hand, the recovery time of the Pd-MoTe2 monolayer material at a temperature of 398 K demonstrates its excellent gas desorption performance toward four decomposition gases. The research results provide a theoretical basis for Pd-MoTe2 to detect SF6 decomposition components, thus, promoting the stable operation of the power system.

A DFT Study on Adsorption of SF6 Decomposition Products on Zr-MOF-808

Identifying the main byproducts of SF6 decomposition proves to be an effective strategy for determining the nature and severity of internal discharge faults in gas-insulated switchgears (GISs). In this research, it was suggested to utilize the coordination polymer Zr-MOF-808 as a sensor for the main byproducts of SF6 decomposition. This study examined the adsorption of SF6 and its main decomposition products (CF4, CS2, SO2, SO2F2, and SOF2) on Zr-MOF-808, utilizing Gaussian16 simulation software through a method anchored on quantum chemistry. Adsorption parameters were calculated and analyzed, including binding energy, charge transfer, adsorption distance, along with variations in bond length, bond angle, density of states, and frontier orbital of gas molecules. Our research indicated that the Zr-MOF-808 cluster demonstrated varying degrees of chemical adsorption for the six gases, leading to differential conductivity changes in each system following adsorption. Consequently, the detection of resistance value alterations in the materials would allow for the identification of the gas products.

Investigating the Gas-sensitive Response of Graphene doped by Different TiO2 Concentrations towards SF6 Decomposition Products

SF6 gas will decompose four characteristic decomposition products (H2S, SO2, SO2F2 and SOF2) when an insulation failure occurs early in SF6 gas-insulated equipment. By building gas-sensitive sensors into insulation devices it is possible to detect the characteristic gases of insulation faults. In this paper, we use Graphene which is available with good gas sensitivity, as a substrate and then improve the gas response of Graphene by doping with TiO2 clusters. The adsorption mechanism of (TiO2)n-Graphene (n = 1–4) on four characteristic decomposition gases is firstly analyzed based on first principles, and then verifies experimentally. (TiO2)n-Graphene (n = 1–4) shows the largest change in Eg after adsorption of SO2 gas with 61.70%, 1.07%, 23.19% and 64.04%, respectively. The SEM characterization shows that Graphene has an obvious lamellar structure, and TiO2 nanoparticles are mainly distributed on the outer wall of Graphene, which has a large curvature and strong surface activity. The gas-sensitive response values of the (TiO2)n-Graphene (n = 1–4) sensor for different gases at the same gas concentration are ranked as SO2 > H2S > SO2F2 > SOF2. The results show that TiO2 cluster-doped Graphene is a potential gas-sensitive sensing material that can be a new material for online monitoring of faulty gas content in SF6 gas-insulated equipment.

Heterostructure construction of SnS2 Debye nanowires modified with ZnO nanorods for chemiresistive H2S detection in sulfur hexafluoride decomposition products

The fast detection of low concentration of H2S sensor has certain engineering significance for SF6 electrical equipment. Here, a sensitive material based on ZnO nanorods-modified SnS2 Debye nanowires was prepared for the purpose of detecting H2S in the SF6 background. At the optimum operating temperature (180 °C), the sensor response and recovery times to 30 ppm H2S were 10 s and 51 s, respectively. The response value of the sensor was 71.2%. The sensor has a lower detection limit of 50 ppb for H2S and exhibits excellent stability, moisture resistance, and long-term stability. The sensor has specific selection for H2S in SF6 decomposition products. In addition, it is proved by first principles calculation that ZnO enhances the adsorption performance of SnS2 on H2S. The H2S sensor prepared by ZnO-SnS2 is expected to be a candidate for detecting hazardous gases in the environment and detecting SF6 decomposition products.

A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases

Detecting the partial discharge in gas-insulated switchgear (GIS) equipment by detecting the type and concentration of SF6 characteristic decomposition products is very important and effective in ensuring the regular operation of GIS equipment. In this study, VTi-Ti3C2O2 (Ti-deficient Ti3C2O2) and TM-doped (TM = Ti, Pt, Au) α-type Ti3C2O2 were carried out as the gas-sensing materials. The gas adsorption structures of SO2, SOF2, and SO2F2 on the surfaces of TM-modified Ti3C2O2 were established. Different adsorption systems' adsorption energies, electron densities, state densities, and times for gas desorption were examined using DFT calculations. Following the analysis, physical adsorption of SO2, SOF2, and SO2F2 occurs on the surface of Pt-Ti3C2O2 and Au-Ti3C2O2, while chemical adsorption occurs on the surface of VTi-Ti3C2O2. As a result, it is challenging to remove the gas molecules from the surface of VTi-Ti3C2O2, while it is simple to remove them from Pt-Ti3C2O2 and Au-Ti3C2O2 surfaces. At the same time, compared with gas adsorption on the surface of pristine Ti3C2O2, TM-modified Ti3C2O2 can improve the adsorption performance of pristine Ti3C2O2 on the characteristic decomposition products of SF6 to a certain extent.