A method for regulating adsorption performance of carbon-based functional materials for automobile exhaust treatment
By constructing an Fe/N-NG catalyst model and precisely controlling the amount of nitrogen atom doping, highly selective adsorption of harmful substances in automobile exhaust is achieved, improving the catalyst's activity and stability. This solves the problems of resource scarcity and easy poisoning of traditional precious metal catalysts, enabling the large-scale application of non-precious metal catalysts.
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- KUNMING UNIV OF SCI & TECH
- Filing Date
- 2026-02-03
- Publication Date
- 2026-05-29
AI Technical Summary
Traditional precious metal-based catalysts for automobile exhaust purification suffer from resource scarcity, high cost, and susceptibility to poisoning and deactivation. Non-precious metal catalysts, on the other hand, lack sufficient activity and are difficult to apply on a large scale.
By constructing a Fe/N-NG catalyst model, the number of nitrogen atoms doped can be precisely controlled to form stable M-Nx active sites, thereby achieving directional control of the adsorption selectivity of NOx, O2, and H2O. An experimental database of the number of coordinated nitrogen atoms and adsorption selectivity can be constructed to optimize catalyst performance.
It achieves highly selective adsorption of harmful substances in automobile exhaust, improves the activity and stability of the catalyst, solves the problems of cost and insufficient activity of precious metal catalysts, and extends the service life of the catalyst.
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Figure CN122098264A_ABST
Abstract
Description
Technical Field
[0001] This application relates to the field of automotive exhaust purification technology, specifically to a method for regulating the adsorption performance of carbon-based functional materials used in automotive exhaust treatment. Background Technology
[0002] With the rapid development of the automobile industry, automobile exhaust emissions have become one of the main sources of air pollution. The pollutants contained in automobile exhaust, such as nitrogen oxides, pose a serious threat to the ecological environment and human health. Therefore, the development of efficient automobile exhaust purification technology is an urgent practical need and of great environmental significance.
[0003] In the field of automotive exhaust purification, traditional precious metal-based catalysts have long been the mainstream technology choice due to their high pollutant purification efficiency. However, their large-scale application faces significant bottlenecks due to inherent drawbacks such as the scarcity and high cost of precious metals and their susceptibility to poisoning and deactivation.
[0004] In recent years, single-atom catalysts (SACs) have become a cutting-edge research direction in the field of automotive exhaust pollutant treatment due to their outstanding advantages such as high atom utilization, low cost, high catalytic activity, and excellent selectivity. Graphene (GN), with its ultra-large specific surface area, abundant porous structure, excellent thermal stability, and high conductivity, has become an ideal support for single-atom loading. Currently, TM / N-GN catalysts formed by intercalating transition metals (TM) with N-doped graphene (N-GN) have shown application potential in fields such as NOx reduction.
[0005] Transition metal / N co-doped graphene (TM / N-GN) is a current research hotspot. Anchoring single metal atoms on the surface of an N-GN support forms stable M-Nx active sites, providing active centers for catalytic reactions. Among these, Fe-based catalysts have attracted widespread attention due to their readily available and inexpensive raw materials, and their catalytic activity in redox reactions comparable to that of noble metals. Summary of the Invention
[0006] The purpose of this application is to provide a method for regulating the adsorption performance of carbon-based functional materials used in automotive exhaust gas treatment, the specific technical solution of which is as follows:
[0007] A method for regulating the adsorption performance of carbon-based functional materials for automotive exhaust gas treatment includes: S1, constructing Fe / N-NG catalyst models with different nitrogen atom doping numbers and adsorption models of different exhaust components on the surface of each catalyst using graphene (GN) as a carbon-based material; S2, predicting the influence of different nitrogen atom doping numbers on the adsorption characteristics of Fe / N-NG catalysts and different exhaust components; S3, based on the prediction results in S2, determining the nitrogen atom doping number that can achieve highly selective adsorption of exhaust pollutants, and precisely regulating the number of nitrogen atoms in the coordination layer of the Fe active center based on this number; S4, based on the nitrogen atom number range in S3, simulating exhaust component adsorption of Fe / N-NG catalysts with different numbers of coordinated nitrogen atoms, determining the adsorption energy of Fe / N-NG catalysts with different nitrogen atom doping numbers for each exhaust component through simulation, and thus forming an experimental database of coordinated nitrogen atom number and adsorption selectivity; S5, comprehensively analyzing S1-S4, and constructing a complete closed-loop regulation system of "performance evaluation-mechanism analysis-parameter optimization", thereby forming a regulation method that can selectively adsorb different exhaust components.
[0008] S4 also includes: an experimental database based on the number of coordinated nitrogen atoms and adsorption selectivity, analyzing the competitive adsorption mechanism of each gas component under different numbers of coordinated nitrogen atoms, and dynamically adjusting the control target of the number of nitrogen atoms doped according to changes in actual application requirements.
[0009] In S1, the exhaust components include NO x When constructing adsorption models for different exhaust components O2 and H2O on the surfaces of various catalysts, the following steps were taken: S1.1, constructing a single-atom Fe catalyst model and precisely controlling the number of adjacent N atoms at the Fe active center; S1.2, establishing the Fe / N ratio for NO. x -Adsorption configuration of GN and NO molecules; S1.3, For N2O, establish Fe / N x -Adsorption configuration of GN and N2O molecules; S1.4, Fe / N for O2. x -Adsorption configuration of GN and O2 molecules; S1.5, Fe / N for H2O. x -Adsorption configuration of GN and H2O molecules; S1.6, based on S1.1-S1.5, prediction of different Fe / N ratios. x The structure exhibits an adsorption preference for NO, N2O, O2, and H2O molecules.
[0010] The number of nitrogen atoms in S3 ranges from 1 to 4.
[0011] The experimental database for the number of coordinated nitrogen atoms and adsorption selectivity in S4 includes: S4.1, based on the Fe / N ratio in S1.2. x The adsorption configuration calculations for -GN and NO molecules differ for Fe / N.x -Adsorption energy of NO by the GN catalyst; S4.2, based on Fe / N ratio in S1.3 x The adsorption configuration calculations for -GN and N2O molecules differ. (Fe / N) x -Adsorption energy of N2O by the GN catalyst; S4.3, based on Fe / N ratio in S1.4 x The adsorption configuration calculations for -GN and O2 molecules differ for Fe / N x -Adsorption energy of O2 by the GN catalyst; S4.4, based on Fe / N ratio in S1.5 x The adsorption configuration calculations for -GN and H2O molecules differ for Fe / N. x - The adsorption energy of H2O by the GN catalyst; S4.5, based on S4.1-S4.4, construct an experimental database of the number of coordinated nitrogen atoms and adsorption selectivity.
[0012] When calculating the adsorption energy in S4.1-S4.4, the Gibbs free energy is used. Specifically:
[0013] Gibbs free energy of a gas (G gas This can be expressed as:
[0014] ,
[0015] Among them, E ele R is the ground state energy of the system, ZPE is the zero-correction energy obtained by frequency calculation, R is the gas constant, T is the temperature, and S is the entropy of the system.
[0016] The adsorption energy (ΔG) calculated using the Gibbs free energy is expressed as:
[0017] ,
[0018] Among them, G Fe / GN-gas G Fe / GN and G gas These represent the Gibbs free energy of the adsorption system, the Gibbs free energy of the Fe / GN catalyst, and the Gibbs free energy of the gas, respectively.
[0019] The beneficial effect of this application lies in the fact that by precisely controlling the key parameter of nitrogen atom doping amount, the electronic structure of the active center can be directionally altered, thereby achieving precise control over competitive adsorption behavior and making catalyst performance predictable and designable. By precisely controlling the nitrogen atom doping amount in the coordination layer of the Fe active center, the adsorption of NO can be precisely controlled. x Targeted regulation of adsorption selectivity of O2 and H2O. Attached Figure Description
[0020] Figure 1 This is a flowchart illustrating the application process.
[0021] Figure 2 It is a Fe / N substrate constructed using GN as the substrate. x Schematic diagram of the -NG(x=0-4) catalyst model.
[0022] Figure 3 NO is in different Fe / N x Schematic diagram of adsorption configuration and adsorption energy on the surface of the -GN (x=0-4) catalyst.
[0023] Figure 4 N2O is in different Fe / N ratios x Schematic diagram of adsorption configuration and adsorption energy on the surface of the -GN (x=0-4) catalyst.
[0024] Figure 5 O2 is in different Fe / N x Schematic diagram of adsorption configuration and adsorption energy on the surface of the -GN (x=0-4) catalyst.
[0025] Figure 6 H2O is in different Fe / N ratios x Schematic diagram of adsorption configuration and adsorption energy on the surface of the -GN (x=0-4) catalyst.
[0026] Figure 7 The adsorption Gibbs free energy distribution diagrams of different gases on different systems at different temperatures provided by embodiments of the present invention. Detailed Implementation
[0027] To make the objectives, technical solutions, and advantages of this application clearer, the application will be further described in detail below with reference to specific embodiments and accompanying drawings. It should be understood that these descriptions are merely exemplary and not intended to limit the scope of this application. Furthermore, descriptions of well-known structures and technologies are omitted in the following description to avoid unnecessarily obscuring the concepts of this application.
[0028] like Figures 1-6 As shown, a method for regulating the adsorption performance of carbon-based functional materials for automotive exhaust gas treatment includes: S1, selecting GN as a support to construct Fe / N-NG catalyst models with different nitrogen atom doping numbers, and adsorption models of different exhaust gas components on the surface of each catalyst. The exhaust gas components include NO... x When constructing Fe / N-NG catalyst models with different nitrogen atom doping numbers for O2 and H2O, as well as adsorption models of exhaust components on the catalyst surface, the following steps were taken: S1.1, constructing a single-atom Fe catalyst model and precisely controlling the number of adjacent N atoms at the Fe active center; S1.2, establishing Fe / N... x -Adsorption configuration of GN and NO molecules; S1.3, For N2O, establish Fe / N x-Adsorption configuration of GN and N2O molecules; S1.4, Fe / N for O2. x -Adsorption configuration of GN and O2 molecules; S1.5, Fe / N for H2O. x - The adsorption configuration of GN and H2O molecules. In practical applications, GN was selected as the substrate to construct a single-atom Fe catalyst model, and the number of neighboring N atoms in the Fe active center was precisely controlled (e.g., Fe / S-GN, Fe / N1-GN, Fe / N2-GN, etc., corresponding to 0, 1, 2, 3, and 4 neighboring N atoms, demonstrating the Fe / N ratio with different N atom numbers). x -GN structure). These models form the basis for subsequent theoretical analysis and adsorption performance studies. As shown in Table 1, the positive charge of Fe atoms increases significantly with the increase in the number of N atoms in the catalyst (from Fe / N1-GN to Fe / N4-GN). This change indicates that the introduction and increase in the number of nitrogen atoms directly affect the charge state of Fe atoms, gradually enhancing their positive charge. Furthermore, compared to Fe / S-GN without N, the introduction of N atoms significantly increases the positive charge of Fe atoms, further confirming the crucial role of N atoms in regulating Fe charge.
[0029]
[0030] Table 1
[0031] Table 1 shows the parameters of the Fe / NX-GN catalyst (bond lengths of Fe atoms to N / C atoms in L / Å, and Fe atom charge in q / e).
[0032] S2. Predict the effect of different nitrogen atom doping numbers on the adsorption characteristics of Fe / N-NG catalysts with different exhaust gas components. In practical applications, based on S1.1-S1.5, predict the effects of different Fe / N... x The structure exhibits an adsorption preference for NO, N2O, O2, and H2O molecules.
[0033] S3. Based on the prediction results in S2, determine the optimal nitrogen atom doping quantity for highly selective adsorption of exhaust pollutants, and precisely control the number of nitrogen atoms in the coordination layer of the Fe active center according to this quantity. The controlled nitrogen atom quantity ranges from 1 to 4. Furthermore, a nitrogen atom quantity of 3 constitutes the optimal adsorption capacity for NO. x Fe / N3 active sites with excellent adsorption properties.
[0034] S4. Based on the nitrogen atom number range in S3, exhaust gas component adsorption simulations were conducted on Fe / N-NG catalysts with different numbers of coordinated nitrogen atoms. The adsorption energies of Fe / N-NG catalysts with different nitrogen atom doping numbers for each exhaust gas component were determined through simulation, thus forming an experimental database of coordinated nitrogen atom number and adsorption selectivity. This also includes: based on the experimental database of coordinated nitrogen atom number and adsorption selectivity, analyzing the competitive adsorption mechanisms of each gas component under different nitrogen atom coordination numbers, and dynamically adjusting the control target of nitrogen atom doping number according to changes in actual application requirements.
[0035] The experimental database for constructing the number of coordinated nitrogen atoms and adsorption selectivity includes: S4.1, and Fe / N based on S1.2. x The adsorption configuration calculations for -GN and NO molecules differ for Fe / N. x -Adsorption energy of NO by the GN catalyst; S4.2, based on Fe / N ratio in S1.3 x The adsorption configuration calculations for -GN and N2O molecules differ. (Fe / N) x -Adsorption energy of N2O by the GN catalyst; S4.3, based on Fe / N ratio in S1.4 x The adsorption configuration calculations for -GN and O2 molecules differ for Fe / N x -Adsorption energy of O2 by the GN catalyst; S4.4, based on Fe / N ratio in S1.5 x The adsorption configuration calculations for -GN and H2O molecules differ for Fe / N. x - The adsorption energy of H2O by the GN catalyst; S4.5, based on S4.1-S4.4, construct an experimental database of the number of coordinated nitrogen atoms and adsorption selectivity.
[0036] like Figure 7 As shown, the adsorption energy calculation in S4.1-S4.4 is performed using Gibbs free energy. Specifically, the Gibbs free energy distribution of the four components at different temperatures in different systems is provided in the embodiments of this application. The effect of temperature on adsorption energy is further explored; the effect on NO adsorption (grey curve); furthermore, for all catalyst systems, the Gibbs free energy of NO shows an increasing trend with increasing temperature (from a more negative value towards 0). For example:
[0037] In Fe / S-GN, the Gibbs free energy of NO is approximately -175 kJ / mol at 300 K and increases to approximately -75 kJ / mol at 1000 K.
[0038] In Fe / N3-GN, the Gibbs free energy of NO is approximately -250 kJ / mol at 300 K and increases to approximately -150 kJ / mol at 1000 K.
[0039] This indicates that increasing temperature inhibits the spontaneous adsorption process of NO, and the higher the temperature, the weaker the tendency of NO to spontaneously adsorb on the catalyst surface.
[0040] The effect on N2O adsorption (red curve); furthermore, in all catalyst systems and at all temperature conditions, the Gibbs free energy of N2O is always greater than 0 (within the range of 0~100 kJ / mol), and increases slightly with increasing temperature. For example:
[0041] In Fe / S-GN, the Gibbs free energy of N2O is close to 0 kJ / mol at 300 K, and rises to about 75 kJ / mol at 1000 K.
[0042] In Fe / N4-GN, the Gibbs free energy of N2O is close to 0 kJ / mol at 300 K, and it also rises to about 100 kJ / mol at 1000 K.
[0043] This indicates that the adsorption of N2O on these catalysts is itself non-spontaneous, and that the non-spontaneity is further enhanced by increasing the temperature; that is, the higher the temperature, the more difficult it is for N2O to be adsorbed on the catalyst surface.
[0044] The effect on O2 adsorption (blue curve); furthermore, for all catalyst systems, the Gibbs free energy of O2 increases with increasing temperature (from a more negative value towards 0). For example:
[0045] In Fe / S-GN, the Gibbs free energy of O2 is approximately -150 kJ / mol at 300 K and increases to approximately -50 kJ / mol at 1000 K.
[0046] In Fe / N4-GN, the Gibbs free energy of O2 is approximately 0 kJ / mol at 300 K, and increases to approximately 100 kJ / mol at 1000 K.
[0047] This indicates that increasing temperature inhibits the spontaneous adsorption process of O2, and the higher the temperature, the weaker the tendency of O2 to spontaneously adsorb on the catalyst surface.
[0048] The effect on H2O adsorption (green curve); furthermore, for all catalyst systems, the Gibbs free energy of H2O increases with increasing temperature (from a more negative value towards 0). For example:
[0049] In Fe / S-GN, the Gibbs free energy of H2O is approximately -75 kJ / mol at 300 K and increases to approximately 0 kJ / mol at 1000 K.
[0050] In Fe / N4-GN, the Gibbs free energy of H2O is approximately 0 kJ / mol at 300 K, and increases to approximately 75 kJ / mol at 1000 K.
[0051] This indicates that increasing temperature inhibits the spontaneous adsorption process of H2O, and the higher the temperature, the weaker the tendency of H2O to spontaneously adsorb on the catalyst surface.
[0052] Furthermore, the effect of temperature on the adsorption Gibbs free energy of different components exhibits a common pattern: for spontaneously adsorbed gases, increasing temperature causes the Gibbs free energy to approach 0, and the tendency for spontaneous adsorption weakens with increasing temperature; for non-spontaneously adsorbed gases, increasing temperature further increases the Gibbs free energy, and the tendency for non-spontaneous adsorption strengthens with increasing temperature.
[0053] Meanwhile, Fe / N ratios with different nitrogen contents x -GN catalysts affect the absolute value of the gas Gibbs free energy (e.g., Fe / N3-GN has a more negative Gibbs free energy for NO and O2, indicating a stronger adsorption tendency), but the effect of temperature on the Gibbs free energy change trend is consistent.
[0054] Gibbs free energy of a gas (G gas This can be expressed as:
[0055] ,
[0056] Among them, E ele R is the ground state energy of the system, ZPE is the zero-correction energy obtained by frequency calculation, R is the gas constant, T is the temperature, and S is the entropy of the system.
[0057] The adsorption energy (ΔG) calculated using the Gibbs free energy is expressed as:
[0058] ,
[0059] Among them, G Fe / GN-gas G Fe / GN and G gas These represent the Gibbs free energy of the adsorption system, the Gibbs free energy of the Fe / GN catalyst, and the Gibbs free energy of the gas, respectively. In practical applications,
[0060] S5. Conduct a comprehensive analysis of S1-S4 and construct a complete closed-loop control system of "performance evaluation - mechanism analysis - parameter optimization" to form a control method that can selectively adsorb different exhaust components.
[0061] Significantly enhanced catalytic activity and reaction selectivity: Utilizing a Fe-based single atom as the core active center, the Fe / Nx active site formed by the electronic structure of the Fe atom and its coordination with N possesses unique electron transfer characteristics, effectively controlling NO in automobile exhaust. xThe adsorption energy of the target pollutants is in the optimal range, which greatly improves the intrinsic catalytic activity of the catalyst for the target reaction and solves the technical pain points of insufficient activity of existing non-precious metal catalysts and excessive cost of precious metal catalysts.
[0062] The active site structure is stable and the catalytic efficiency is long-lasting: strong coordination is formed between Fe atoms and the N-GN support, resulting in a Fe / N ratio of [missing information]. x The active site achieves precise anchoring, with a uniform coordination environment and stable spatial configuration; simultaneously, the stable Fe / N x The coordination structure endows the active sites with stronger anti-interference capabilities, enabling them to resist the erosion of impurities in the exhaust gas. The high stability of the active sites ensures the long-term stability of the catalyst's catalytic efficiency and extends the catalyst's lifespan.
[0063] Precise control and designable performance: This invention reveals that by precisely controlling the key parameter of nitrogen atom doping quantity, the electronic structure of the active center can be directionally altered, thereby achieving precise control over competitive adsorption behavior and making catalyst performance predictable and designable. By precisely controlling the nitrogen atom doping quantity in the coordination layer of the Fe active center, the adsorption of NO can be precisely controlled. x Targeted regulation of adsorption selectivity of O2 and H2O.
[0064] To make this application easier to understand, we will analyze it in conjunction with a real-world case below.
[0065] Example 1:
[0066] In this embodiment, simulation calculations show that the strongest NO adsorption energy is found in Fe / N3-GN, and the weakest is in Fe / N4-GN. As the number of N atoms increases, the NO adsorption energy in single-vacancy Fe / N... x The adsorption energy on the -GN surface gradually increases.
[0067] Example 2:
[0068] In this embodiment, simulation calculations show that Fe / S-GN has the strongest N2O adsorption energy; and the adsorption energy of iron-based catalysts for N2O decreases slowly with the increase of N atom doping number.
[0069] Example 3:
[0070] In this embodiment, simulation calculations show that Fe / N3-GN has the strongest O2 adsorption energy, while Fe / N4-GN has the weakest. The adsorption energy of the iron-based catalyst with the addition of 1-2 nitrogen atoms is only slightly improved compared to the one without nitrogen atoms, while the adsorption energy of the catalyst with the addition of 3 nitrogen atoms is significantly improved.
[0071] Example 4:
[0072] This embodiment, through simulation calculations, shows that the Fe / S-GN structure exhibits the strongest adsorption energy for H2O. As the number of doped N atoms increases, the adsorption energy of H2O on the Fe / N structure also increases. x The adsorption energy on the GN surface is weakened. This suggests that increasing the number of N atoms in the doping concentration helps improve the catalyst's water resistance.
Claims
1. A method for regulating the adsorption performance of carbon-based functional materials for automotive exhaust gas treatment, characterized in that, include: S1. Using carbon-based material graphene GN as a carrier, Fe / N-NG catalyst models with different nitrogen atom doping numbers and adsorption models of different exhaust components on the surface of each catalyst were constructed. S2. Predict the effect of different nitrogen atom doping numbers on the adsorption characteristics of Fe / N-NG catalyst with different exhaust gas components; S3. Based on the prediction results in S2, determine the amount of nitrogen atom doping that can achieve highly selective adsorption of exhaust pollutants, and precisely control the number of nitrogen atoms in the coordination layer of the Fe active center according to this amount. S4. Based on the range of nitrogen atom numbers in S3, exhaust component adsorption simulations are performed on Fe / N-NG catalysts with different numbers of coordinated nitrogen atoms. The adsorption energy of Fe / N-NG catalysts with different nitrogen atom doping numbers for each exhaust component is determined by simulation, thereby forming an experimental database of coordinated nitrogen atom number and adsorption selectivity. S5. Conduct a comprehensive analysis of S1-S4 and construct a complete closed-loop control system of "performance evaluation-mechanism analysis-parameter optimization" to form a control method that can selectively adsorb different exhaust components.
2. The method for regulating the adsorption performance of catalyst materials for automobile exhaust treatment as described in claim 1, characterized in that, The S3 further includes: based on an experimental database of the number of coordinated nitrogen atoms and adsorption selectivity, analyzing the competitive adsorption mechanism of each gas component under different numbers of coordinated nitrogen atoms, and dynamically adjusting the control target of the number of nitrogen atoms doped according to changes in actual application requirements.
3. The method for regulating the adsorption performance of catalyst materials for automobile exhaust treatment as described in claim 2, characterized in that, In S1, the exhaust components include NO. x When constructing adsorption models for different exhaust components on the surfaces of various catalysts, including O2 and H2O, the following were included: S1.1 Construct a single-atom Fe catalyst model and precisely control the number of adjacent N atoms in the Fe active center; S1.
2. For NO, establish the Fe / N ratio. x -Adsorption configuration of GN and NO molecules; S1.
3. For N2O, establish Fe / N x -Adsorption configuration of GN and N2O molecules; S1.
4. Establish Fe / N ratio for O2. x -The adsorption configuration of GN with O2 molecules; S1.5, Establish Fe / N ratio for H2O. x -Adsorption configuration of GN and H2O molecules.
4. The method for regulating the adsorption performance of catalyst materials for automobile exhaust treatment as described in claim 3, characterized in that, The number of nitrogen atoms in S3 ranges from 1 to 4.
5. The method for regulating the adsorption performance of catalyst materials for automobile exhaust treatment as described in claim 4, characterized in that, The construction of the experimental database on the number of coordinating nitrogen atoms and adsorption selectivity in S4 includes: S4.1, Based on the Fe / N ratio in S1.2 x The adsorption configuration calculations for -GN and NO molecules differ for Fe / N. x - The adsorption energy of NO by the GN catalyst; S4.2, Based on the Fe / N ratio in S1.3 x The adsorption configuration calculations for -GN and N2O molecules differ. (Fe / N) x - The adsorption energy of N2O by the GN catalyst; S4.3, Based on the Fe / N ratio in S1.4 x The adsorption configuration calculations for -GN and O2 molecules differ for Fe / N. x - The adsorption energy of O2 by the GN catalyst; S4.4, Based on the Fe / N ratio in S1.5 x The adsorption configuration calculations for -GN and H2O molecules differ for Fe / N. x - The adsorption energy of H2O by the GN catalyst; S4.5 Based on S4.1-S4.4, construct an experimental database of the number of coordinated nitrogen atoms and adsorption selectivity.
6. The method for regulating the adsorption performance of catalyst materials for automobile exhaust treatment as described in claim 5, characterized in that, In S4.1-S4.4, the adsorption energy is calculated using the Gibbs free energy. Specifically: Gibbs free energy of a gas (G gas This can be expressed as: ， Among them, E ele R is the ground state energy of the system, ZPE is the zero-correction energy obtained by frequency calculation, R is the gas constant, T is the temperature, and S is the entropy of the system. The adsorption energy (ΔG) calculated using the Gibbs free energy is expressed as: ， Among them, G Fe / GN-gas G Fe / GN and G gas These represent the Gibbs free energy of the adsorption system, the Gibbs free energy of the Fe / GN catalyst, and the Gibbs free energy of the gas, respectively.