Method and device for detecting discharge decomposition gas of heptafluoroisobutyronitrile

Abstract

The invention relates to a heptafluoroisobutyronitrile discharge decomposition gas detection method and a heptafluoroisobutyronitrile discharge decomposition gas detection device. The method comprises the following steps: calculating the stability of a pre-constructed transition metal doped single-layer AlN model by using binding energy parameters, and determining a most stable transition metal-AlN single-layer structure; the adsorption energy, obtained in advance, of heptafluoroisobutyronitrile decomposition gas molecules on the most stable transition metal-AlN single-layer structure is calculated; calculating the work function change of the most stable transition metal-AlN single-layer structure after interaction with heptafluoroisobutyronitrile decomposition gas molecules; wherein the adsorption energy and the work function change are used for determining the detection result of the heptafluoroisobutyronitrile decomposition gas molecules. Compared with the prior art, the method has the advantages that efficient and directional detection of the C4F7N discharge decomposition gas is realized, and the like.

Description

Technical Field

[0001] The invention relates to the technical field of nano materials and gas sensors, and in particular to a method and a device for detecting heptafluoroisobutyronitrile discharge decomposition gas. Background Art

[0002] In the field of insulation of high-voltage electrical equipment, traditional insulating media such as SF6 (sulfur hexafluoride) are widely used due to their excellent insulation performance and arc extinguishing characteristics. However, as a potent greenhouse gas, SF6 has a global warming potential (GWP) that is 23,500 times that of carbon dioxide (CO2), causing serious impacts on the environment. Therefore, finding environmentally friendly alternative gases has become an important task for the power industry.

[0003] As a potential SF6 substitute gas, C4F7N (heptafluoroisobutyronitrile) not only has higher insulation performance than pure SF6, but also has a global warming potential of only 2100, which is much lower than SF6. In addition, C4F7N may produce toxic decomposition products such as CF4 and COF2 during decomposition, and the presence of these gases may pose a threat to the safe operation of equipment and the surrounding environment. Therefore, the development of a sensor technology that can effectively detect C4F7N decomposition gas is crucial to ensure the safe and stable operation of the power system.

[0004] Existing gas sensors have some limitations in detecting C4F7N decomposition gases, such as low selectivity, too strong adsorption capacity to be recovered, or too weak adsorption capacity to obtain sufficient response. In addition, these sensors may lack the ability to quickly respond to specific gases and high sensitivity detection in practical applications.

[0005] In order to solve the above problems, researchers in this field have been exploring new gas detection materials and methods. Two-dimensional materials, such as graphene and hexagonal boron nitride (h-AlN), have become a hot topic in gas sensor research due to their unique physical and chemical properties, such as high carrier mobility, high mechanical strength, good photocatalytic performance and large specific surface area. In particular, by introducing defects or doping metal atoms in these two-dimensional materials, their adsorption capacity for gas molecules and the performance of the sensor can be significantly improved.

[0006] However, although studies have reported the improvement of gas adsorption performance by metal doping or defect introduction, there is still a lack of efficient and highly selective detection methods for the detection of C4F7N decomposition gases, especially for gases such as CF4 and COF2 with similar structures and properties. Summary of the invention

[0007] The purpose of the present invention is to overcome the defects of the above-mentioned prior art and provide a method and device for detecting the gas decomposition of heptafluoroisobutyronitrile by discharge, propose a new metal-modified single-layer AlN structure as a gas-sensitive material for a gas sensor, which is used to achieve efficient and highly selective detection of C4F7N decomposition gas, and at the same time helps to study the modification behavior of metals on the single-layer AlN structure.

[0008] The purpose of the present invention can be achieved by the following technical solutions:

[0009] According to a first aspect of the present invention, a method for detecting heptafluoroisobutyronitrile discharge decomposition gas is provided, comprising the following steps: calculating the stability of a transition metal-doped single-layer AlN model using a binding energy parameter to determine the most stable transition metal-AlN single-layer structure, wherein the transition metal-doped single-layer AlN model is pre-constructed; calculating the adsorption energy of pre-acquired heptafluoroisobutyronitrile decomposition gas molecules on the most stable transition metal-AlN single-layer structure; calculating the work function change of the most stable transition metal-AlN single-layer structure after interacting with the heptafluoroisobutyronitrile decomposition gas molecules; wherein the adsorption energy and the work function change are used to determine the detection result of the heptafluoroisobutyronitrile decomposition gas molecules.

[0010] As a preferred technical solution, the construction process of the transition metal-doped single-layer AlN model specifically includes: constructing a single-layer AlN model and performing structural optimization; selecting the doping sites of the optimized single-layer AlN model by symmetry, and doping transition metal atoms into the doping sites to obtain the current transition metal-doped single-layer AlN model; and geometrically optimizing the current transition metal-doped single-layer AlN model to obtain the final transition metal-doped single-layer AlN model.

[0011] As a preferred technical solution, after the structural optimization, the Al-N bond length of the AlN single-layer film structure in the single-layer AlN model is

[0012] As a preferred technical solution, the transition metal is Pd.

[0013] As a preferred technical solution, the doping site is one of a site directly above an Al atom, a site directly above a N atom, and a site directly above the center of an AlN six-membered ring.

[0014] As a preferred technical solution, the calculation process of the adsorption energy specifically includes:

[0015] E ads =E Pd-AlN / gas -E gas -E Pd-AlN

[0016] In the formula, EPd-AlN / gas represents the total energy of the transition metal-doped monolayer AlN model after geometry optimization, E Pd-AlN and E gas represent the energy of the transition metal-AlN monolayer structure before adsorbing gas molecules and the energy of the gas molecules, respectively.

[0017] As a preferred technical solution, the method further comprises: after obtaining the adsorption energy, calculating the charge transfer amount of the decomposed gas molecules of heptafluoroisobutyronitrile on the most stable transition metal-AlN single layer structure.

[0018] As a preferred technical solution, the heptafluoroisobutyronitrile decomposition gas molecules are obtained by constructing a heptafluoroisobutyronitrile decomposition product model and performing structural optimization.

[0019] As a preferred technical solution, the heptafluoroisobutyronitrile decomposition gas molecules include CF4, CHF3, C2F6 and COF2 gas molecules. After the structural optimization: in the CF4 gas molecule, the angle of the FCF structure is 109.45°, and the bond length of the CF bond is In the CHF3 gas molecule, the bond lengths of the CH bond and the CF bond are and The bond angles of FCF and FCH are 108.48° and 110.38° respectively; in the C2F6 gas molecule, the bond lengths of the CF bond and CC bond are and The bond angles of FCF and FCC are 108.60° and 110.36° respectively; in the COF2 gas molecule, the bond lengths of the CF bond and the C=O bond are and The angle of the O=C=O structure is 126.19°.

[0020] According to a second aspect of the present invention, there is provided a heptafluoroisobutyronitrile discharge decomposition gas detection device, comprising a memory, a processor, and a program stored in the memory, wherein the processor implements the method when executing the program.

[0021] Compared with the prior art, the present invention has the following beneficial effects:

[0022] 1. The present invention proposes to use a metal-modified single-layer AlN structure, i.e., a transition metal-doped single-layer AlN model, as a gas-sensitive analysis material for the discharge decomposition gas of heptafluoroisobutyronitrile (C4F7N). By calculating the binding energy between the C4F7N discharge decomposition gas analysis and the model, the most stable transition metal-AlN single-layer structure is determined, and then the adsorption energy and work function changes of different C4F7N decomposition gas molecules on the most stable transition metal-AlN single-layer structure are calculated. By comparing and analyzing the adsorption energy and work function changes of different C4F7N decomposition gas molecules, the transition metal-AlN single-layer structure can be used to achieve efficient and directional detection of C4F7N discharge decomposition gas.

[0023] 2. The doping site of the present invention is one or more of the sites directly above the Al atom, the sites directly above the N atom, and the sites directly above the center of the AlN six-membered ring. The selected sites are all high-symmetry sites. High-symmetry sites are usually relatively stable sites in the structure. Doping these sites can better simulate the stability and distribution of doping atoms in actual materials. Doping at high-symmetry sites can reduce lattice distortion caused by doping, thereby maintaining the structural stability of the material.

[0024] 3. The present invention selects transition metal Pd as the modified atom on the surface of the single-layer AlN structure, and makes the structurally optimized CF4, CHF3, C2F6 and COF2 gas molecules be adsorbed on the Pd-AlN single-layer structure, and then analyzes the geometric structure and electronic properties of the adsorption system, which is helpful to study the modification behavior of metal on the Pd-AlN single-layer structure, and realizes the use of the Pd-AlN single-layer structure as a gas-sensitive material for the detection of C4F7N discharge decomposition gas, which is of great significance for further expanding the use of metal-modified AlN single-layer film as a gas-sensitive material for high-performance gas sensors for the detection of C4F7N discharge decomposition gas. BRIEF DESCRIPTION OF THE DRAWINGS

[0025] Figure 1 A schematic flow chart of the method is provided for the present invention. DETAILED DESCRIPTION

[0026] The present invention is described in detail below in conjunction with the accompanying drawings and specific embodiments. This embodiment is implemented based on the technical solution of the present invention, and provides a detailed implementation method and specific operation process, but the protection scope of the present invention is not limited to the following embodiments.

[0027] Embodiment 1:

[0028] like Figure 1As shown, this embodiment provides a method for detecting heptafluoroisobutyronitrile discharge decomposition gas, which first uses a binding energy parameter to calculate the stability of a transition metal-doped single-layer AlN model to determine the most stable transition metal-AlN single-layer structure, where the transition metal-doped single-layer AlN model is pre-constructed; secondly, the adsorption energy of the pre-acquired heptafluoroisobutyronitrile decomposition gas molecules on the most stable transition metal-AlN single-layer structure is calculated; finally, the work function change of the transition metal-AlN single-layer structure after interacting with the heptafluoroisobutyronitrile decomposition gas molecules is calculated; wherein the adsorption energy and the work function change are used to determine the detection result of the heptafluoroisobutyronitrile decomposition gas molecules.

[0029] In this embodiment, based on density functional theory (DFT), transition metal Pd is selected as the modified atom on the surface of the single-layer AlN, then the transition metal-doped single-layer AlN model is the Pd-doped single-layer AlN model, and the transition metal-AlN single-layer structure is the Pd-AlN single-layer structure. Metal modification is formed by doping metal atoms at high symmetric sites on the AlN surface by symmetry. The specific execution process of the method of this embodiment is as follows:

[0030] Step S1, using the binding energy parameter to calculate the stability of the Pd-doped single-layer AlN model, and determine the most stable Pd-AlN single-layer structure, the Pd-doped single-layer AlN model is pre-constructed. Specifically:

[0031] Density functional theory (DFT) was used in Materials Studio software using Dmol 3 The template constructs a Pd-doped single-layer AlN model and performs other model construction and all calculations in this embodiment. The specific process includes:

[0032] Step S11, constructing a single-layer AlN model and performing structural optimization. For example, based on the principle of eliminating boundary effects by periodic boundary conditions, a single-layer AlN model is constructed in a 3×3×1 supercell, including 9 Al atoms and 9 N atoms, and a vacuum layer is added to avoid the influence between adjacent layers. Optionally, the structural optimization process specifically includes: in the single-layer AlN model, the intrinsic AlN single-layer film structure is composed of a hexagonal pattern of cross-arranged Al atoms and N atoms, so that the Al-N bond length of the unmodified AlN single-layer film structure is

[0033] Step S12, using symmetry to select doping sites of the optimized single-layer AlN model, doping Pd atoms into each site, and obtaining the current Pd-doped single-layer AlN model.

[0034] The Pd-AlN monolayer structure is defined as the modification of Pd atoms on the original monolayer AlN surface. According to the high symmetry, there are three possible sites for Pd, namely, the site directly above the Al atom is Top Al , the site directly above the N atom is Top N The site directly above the center of the AlN six-membered ring is H (Hollow).

[0035] The binding energy of Pd atoms doped onto AlN (E b ) The formula is defined as:

[0036] E b =E Pd-AlN -E AlN -E Pd (1)

[0037] In the formula, E Pd-AlN 、E AlN and E Pd represent the energy of Pd-doped AlN monolayer, intrinsic AlN and Pd atom, respectively. b When it is a negative value, it means that the doping process is a spontaneous exothermic reaction. The larger the absolute value, the more energy is released, and the corresponding structure after doping is more stable.

[0038] Step S13, geometrically optimizing the current Pd-doped single-layer AlN model to obtain a final Pd-doped single-layer AlN model. Based on the model, the most stable Pd-AlN single-layer structure is determined using binding energy parameters.

[0039] Optionally, the process of geometry optimization is achieved by first principles calculations.

[0040] Furthermore, after Pd atoms are doped into the selected sites respectively to obtain the Pd-doped single-layer AlN model:

[0041] 1) The exchange and correlation of electrons are processed. Optionally, the exchange functional selects Perdew-Burke-Ernzerhof (PBE) of the generalized gradient approximation method (GGA).

[0042] 2) Eliminate the relativistic effect of metal atoms. Optionally, in order to ensure that the model is in a stable state, the core electronic processing method uses DFT Semi-core Pseudopots (DSPP) to eliminate the relativistic effect of Pd atoms.

[0043] 3) The p-orbital double value plus polarization function (DNP) is used as the atomic orbital basis set to calculate hydrogen bonds. The electronic wave function uses the p-orbital double value plus polarization function to make the calculation of hydrogen bonds more accurate.

[0044] 4) The Tkatchenko-Scheffler (TS) method was selected to perform DFT-D correction on the Pd-doped monolayer AlN model; the DFT-D2 method developed by the TS method was used to understand the intermolecular forces and long-range interactions in the Pd-doped monolayer AlN model;

[0045] 5) Use the set global orbital cutoff radius and the set smearing area to smooth the convergence of the single layer structure. Optionally, select the custom k-point grid parameters to set, use a 5x5x1 Monkhorst Pack grid for Brillouin sampling, and select the self-consistent field convergence accuracy to 10 -6 Ha, the global orbital cutoff radius and the smoothing parameter of 0.005Ha were used to ensure smooth convergence of the whole system.

[0046] Based on the above steps, the binding energies of the treated structures are compared, and the one with the lowest binding energy is selected as the most stable modified structure, and other non-most stable structures are discarded. That is, the most stable Pd-AlN single-layer structure is obtained.

[0047] Step S2, calculating the pre-acquired adsorption energy of C4F7N decomposition gas molecules on the most stable Pd-AlN single layer structure.

[0048] After obtaining the most stable Pd-AlN monolayer structure, the adsorption behavior of C4F7N decomposition gases CF4, CHF3, C2F6 and COF2 on them was further studied, and a C4F7N decomposition product model was constructed, that is, a model of Pd-AlN adsorbing each gas molecule was constructed and geometric optimization calculations were performed on it. After complete geometric optimization, the gas molecules in the adsorption model were displaced to varying degrees and moved to the position with the highest stability.

[0049] The most stable configuration of gas molecules adsorbed on Pd-AlN is determined by the adsorption energy (E ads ) is determined and calculated as follows:

[0050] E ads =E Pd-AlN / gas -E gas -E Pd-AlN (2)

[0051] In the formula, E Pd-AlN / gas is the total energy of the adsorption model after geometry optimization (i.e., transition metal-doped single-layer AlN model), E Pd-AlN and E gas are the energy of the Pd-AlN monolayer structure before adsorbing gas molecules and the energy of the gas molecules, respectively. ads When it is a negative value, it means that the gas adsorption process is a spontaneous exothermic reaction. The larger the absolute value, the more energy is released, and the stronger the ability of Pd-AlN to adsorb the corresponding gas.

[0052] Optionally, after obtaining the adsorption energy, the Mulliken method is used to calculate the charge transfer amount (△Q) between the C4F7N decomposition gas molecules and the most stable Pd-AlN monolayer structure, where a negative value indicates that the gas molecules gain electrons; the larger the absolute value, the greater the charge transfer amount.

[0053] Optionally, the C4F7N decomposition gas molecules include CF4, CHF3, C2F6 and COF2 gas molecules, which are obtained by constructing a C4F7N decomposition product model and performing structural optimization. The structural optimization process specifically includes:

[0054] 1) The CF4 gas molecule has a regular tetrahedral spatial configuration, with the C atom at the center bonding to the other four F atoms via σ bonds. In the CF4 gas molecule, the angle of the FCF structure is 109.45°, and the bond length of the CF bond is

[0055] 2) CHF3 has a trigonal pyramidal spatial configuration, with the central C atom bonded to one H atom and three F atoms by σ bonds. In the CHF3 gas molecule, the bond lengths of the CH and CF bonds are and And the bond angles of FCF and FCH are 108.48° and 110.38° respectively;

[0056] 3) C2F6 has a linear spatial configuration. In the C2F6 gas molecule, the bond lengths of the CF bond and the CC bond are and And the bond angles of FCF and FCC are 108.60° and 110.36° respectively;

[0057] 4) COF2 gas molecules have a three-dimensional structure. In COF2 gas molecules, the bond lengths of the CF bond and the C=O bond are and The angle of the O=C=O structure is 126.19°. The planar triangular structure and high electronegativity make the COF2 gas molecule very stable.

[0058] Step S3, calculating the work function change of the most stable Pd-AlN single layer structure after interacting with C4F7N decomposition gas molecules.

[0059] Furthermore, the resistance change of the Pd-AlN monolayer structure is measured by the change in work function (△WF). When the work function of the material changes, the difference between the surface energy level and the Fermi level may change, which in turn affects the transport of carriers. Specifically: when the work function decreases, the material is more likely to release electrons, increasing conductivity and resulting in lower resistance; when the work function increases, it is more difficult for the material to release electrons, inhibiting carrier transport and resulting in higher resistance. This relationship is particularly evident in gas-sensitive materials, because the adsorption of the target gas will cause a change in the surface work function, thereby reflecting the concentration or presence of the gas through changes in resistance.

[0060] Combining the calculation results of adsorption energy, charge transfer amount, and work function change, we can conduct a comprehensive analysis of the adsorption effect of C4F7N decomposition gas molecules on the most stable Pd-AlN monolayer structure, and then use the proposed Pd-AlN monolayer structure to detect C4F7N decomposition gas molecules.

[0061] Next, the feasibility of the method of this embodiment is verified by experimental data:

[0062] Table 1 Binding energy of Pd-AlN doped at different sites

[0063]

[0064] As can be seen from Table 1, after full optimization, the preferred modification site of Pd is tracked as Top Al The binding energy of the doped structure at this site is the largest, and the binding energy is negative, indicating that the binding process is a spontaneous exothermic reaction. After optimization, the Pd atom forms four bonds with Al and three adjacent N atoms, resulting in a certain degree of structural distortion in the system. In the optimized configuration, the lengths of the three Pd-N bonds are equal, which is The length of the Pd-Al bond in the Pd-modified single-layer AlN model is

[0065] In this example, the adsorption behavior of CF4, CHF3, C2F6 and COF2 gas molecules on the most stable Pd-AlN monolayer structure is analyzed:

[0066] Table 2 Changes in binding energy, charge transfer, and work function of Pd-AlN doped at different sites

[0067]

[0068]

[0069] The binding energy and charge transfer amount of Pd-AlN doped with four gases at different sites are shown in Table 2. By analyzing the binding energy and calculating the adsorption time of various gases through the binding energy and ambient temperature, it can be obtained that Pd-AlN has the strongest adsorption capacity for COF2 (the absolute value of adsorption energy is greater than 0.75eV), while the adsorption capacity for the other three gases is extremely weak (the absolute value of adsorption energy is less than 0.35eV).

[0070] At the same time, the charge transfer and work function changes of the four gases show that the charge transfer of COF2 gas is more than 3 times that of other gases, and the work function change is more than 5 times that of other gases. This shows that Pd-AlN has more electron transfer with COF2 during the adsorption of COF2, and the greater the electron change on a macro scale, the stronger the induced electrical signal.

[0071] By analyzing the above adsorption structure, adsorption energy, charge transfer and work function, the adsorption performance and electronic behavior of Pd-AlN for CF4, CHF3, C2F6 and COF2 gases were explored, and the following conclusions can be drawn:

[0072] The absolute values ​​of the adsorption energies of Pd-AlN monolayers for CF4, CHF3, and C2F6 gases are small, and the absolute value of the adsorption energies for COF2 is large, indicating that they are suitable materials for selectively capturing COF2 gas.

[0073] The adsorption of COF2 gas on the Pd-AlN monolayer leads to higher charge transfer and larger work function changes, which in turn greatly affect its conductivity, indicating that the Pd-AlN monolayer can sense a larger change in electrical signals after capturing COF2 gas.

[0074] In summary, the Pd-AlN single-layer structure provided in this embodiment can realize the selective detection of COF2, a gas molecule decomposed from C4F7N.

[0075] Embodiment 2:

[0076] This embodiment provides a heptafluoroisobutyronitrile discharge decomposition gas detection device, including a memory, a processor, and a program stored in the memory, and the processor implements one or more steps of the method in Example 1 when executing the program. The device processor includes a central processing unit (CPU), which can perform various appropriate actions and processes according to computer program instructions stored in a read-only memory (ROM) or computer program instructions loaded from a storage unit to a random access memory (RAM). In the RAM, various programs and data required for the operation of the device can also be stored. The CPU, ROM, and RAM are connected to each other through a bus. The input / output (I / O) interface is also connected to the bus. Multiple components in the device are connected to the I / O interface, including: input units, such as keyboards, mice, etc.; output units, such as various types of displays, speakers, etc.; storage units, such as disks, optical disks, etc.; and communication units, such as network cards, modems, wireless communication transceivers, etc. The communication unit allows the device to exchange information / data with other devices through computer networks such as the Internet and / or various telecommunication networks. The processing unit performs the various methods and processes described above, such as one or more steps in Example 1. For example, in some embodiments, one or more steps in Embodiment 1 may be implemented as a computer software program, which is tangibly contained in a machine-readable medium, such as a storage unit. In some embodiments, part or all of the computer program may be loaded and / or installed on the device via a ROM and / or a communication unit. When the computer program is loaded into the RAM and executed by the CPU, one or more steps in Embodiment 1 described above may be executed. Alternatively, in other embodiments, the CPU may be configured to execute one or more steps in Embodiment 1 in any other appropriate manner (e.g., by means of firmware). The functions described above may be performed at least in part by one or more hardware logic components. For example, without limitation, exemplary types of hardware logic components that may be used include: field programmable gate arrays (FPGAs), application specific integrated circuits (ASICs), application specific standard products (ASSPs), systems on chips (SOCs), complex programmable logic devices (CPLDs), and the like.

[0077] The preferred specific embodiments of the present invention are described in detail above. It should be understood that a person skilled in the art can make many modifications and changes based on the concept of the present invention without creative work. Therefore, any technical solution that can be obtained by a person skilled in the art through logical analysis, reasoning or limited experiments based on the concept of the present invention on the basis of the prior art should be within the scope of protection determined by the claims.

Claims

1. A method for detecting heptafluoroisobutyronitrile discharge decomposition gas, characterized in that: The following steps are involved: Calculating the stability of a transition metal-doped single-layer AlN model using binding energy parameters to determine the most stable transition metal-AlN single-layer structure, wherein the transition metal-doped single-layer AlN model is pre-constructed; Calculating the adsorption energy of the pre-obtained heptafluoroisobutyronitrile decomposition gas molecule on the most stable transition metal-AlN monolayer structure; Calculating the work function change of the most stable transition metal-AlN monolayer structure after interacting with the decomposed gas molecules of heptafluoroisobutyronitrile; The adsorption energy and the work function change are used to determine the detection result of the decomposition gas molecules of heptafluoroisobutyronitrile.

2. The method for detecting heptafluoroisobutyronitrile discharge decomposition gas according to claim 1, characterized in that: The construction process of the transition metal-doped single-layer AlN model specifically includes: Construct a single-layer AlN model and perform structural optimization; Selecting the doping sites of the optimized single-layer AlN model by using symmetry, and doping transition metal atoms into the doping sites to obtain the current transition metal-doped single-layer AlN model; The current transition metal-doped single-layer AlN model is geometrically optimized to obtain a final transition metal-doped single-layer AlN model.

3. The method for detecting heptafluoroisobutyronitrile discharge decomposition gas according to claim 2, characterized in that: After the structural optimization, the Al-N bond length of the AlN single-layer film structure in the single-layer AlN model is 4. The method for detecting heptafluoroisobutyronitrile discharge decomposition gas according to claim 2, characterized in that: The transition metal is Pd.

5. The method for detecting heptafluoroisobutyronitrile discharge decomposition gas according to claim 4, characterized in that: The doping site is one of a site directly above an Al atom, a site directly above a N atom, and a site directly above the center of an AlN six-membered ring.

6. The method for detecting heptafluoroisobutyronitrile discharge decomposition gas according to claim 1, characterized in that: The calculation process of the adsorption energy specifically includes: AND ads =And Pd-AlN / gas -AND gas -AND Pd-AlN In the formula, E Pd-AlN / gas represents the total energy of the transition metal-doped monolayer AlN model after geometry optimization, E Pd-AlN and E gas represent the energy of the transition metal-AlN monolayer structure before adsorbing gas molecules and the energy of the gas molecules, respectively.

7. The method for detecting heptafluoroisobutyronitrile discharge decomposition gas according to claim 1, characterized in that: The method further comprises: after obtaining the adsorption energy, calculating the charge transfer amount of the decomposed gas molecules of heptafluoroisobutyronitrile on the most stable transition metal-AlN single layer structure.

8. The method for detecting heptafluoroisobutyronitrile discharge decomposition gas according to claim 1, characterized in that: The heptafluoroisobutyronitrile decomposition gas molecules are obtained by constructing a heptafluoroisobutyronitrile decomposition product model and performing structural optimization.

9. The method for detecting heptafluoroisobutyronitrile discharge decomposition gas according to claim 8, characterized in that: The heptafluoroisobutyronitrile decomposition gas molecules include CF4, CHF3, C2F6 and COF2 gas molecules. After the structural optimization: In the CF4 gas molecule, the angle of the FCF structure is 109.45°, and the bond length of the CF bond is In the CHF3 gas molecule, the bond lengths of the CH bond and the CF bond are and And the bond angles of FCF and FCH are 108.48° and 110.38° respectively; In the C2F6 gas molecule, the bond lengths of the CF bond and CC bond are and And the bond angles of FCF and FCC are 108.60° and 110.36° respectively; In the COF2 gas molecule, the bond lengths of the CF bond and the C=O bond are and The angle of the O=C=O structure is 126.19°.

10. A heptafluoroisobutyronitrile discharge decomposition gas detection device, comprising a memory, a processor, and a program stored in the memory, characterized in that: When the processor executes the program, the method according to any one of claims 1 to 9 is implemented.

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