79 results about "Iron catalyzed" patented technology

The invention provides a preparation method of a carbon-supported nano zero-valent iron catalytic material based on multi-metal catalysis, and relates to the technical field of catalytic materials. The preparation method of the carbon-supported nano zero-valent iron catalytic material based on multi-metal catalysis comprises the following steps: step 1, preparing raw materials; step 2, pretreating a carbon carrier; step 3, preparing a multi-metal precursor solution; step 4, carrying out impregnation reaction; a synergistic catalytic system is formed by introducing various metals, so that the catalytic activity of the catalytic material is remarkably improved. Main catalytic metals such as iron, cobalt and nickel interact with auxiliary metals such as molybdenum and tungsten, so that the performance of the material is enhanced. The composite of the carbon nanofibers and the porous graphite is used as the carbon carrier, the advantages of the carbon nanofibers and the porous graphite are combined, a larger specific surface area and a more stable structure are provided for metal loading, and the stability of the catalytic material is improved.

The invention discloses a phosphorus / fluorine co-doped monatomic iron-loaded porous carbon composite material and a preparation method and application thereof, and belongs to the technical field of new energy, and the phosphorus / fluorine co-doped monatomic iron-loaded porous carbon composite material is prepared by utilizing interaction among iron ions, fluorine-containing organic matters and organic phosphoric acid and a zeolite imidazole-8 three-dimensional network porous structure. And pyrolyzing to obtain the phosphorus / fluorine co-doped monatomic iron loaded porous carbon composite material. According to the phosphorus / fluorine co-doped monatomic iron-loaded porous carbon composite material and the preparation method and application thereof, the electronic structure of active sites of a catalyst is adjusted through phosphorus / fluorine co-doping, the catalytic activity of monatomic iron is improved, physical adsorption of porous carbon is synergistically exerted through the coordination effect between a porous carbon substrate and monatoms, and the catalytic activity of the monatomic iron is improved. Through chemical adsorption and efficient catalytic effect of monatomic iron, shuttling of polysulfide is greatly relieved, electrode conversion reaction kinetics is improved, and a high-performance lithium-sulfur battery is realized.

The invention provides an iron catalytic material as well as a preparation method and application thereof. The method comprises the following steps: carrying out in-situ etching on an iron substrate by adopting an iron salt solution with the concentration of 20-80 mM so as to form an oxygen-containing iron layer containing gamma-FeOOH on the surface of the iron substrate, thereby obtaining the gamma-FeOOH / Fe iron catalytic material, or after the gamma-FeOOH / Fe iron catalytic material is obtained, the gamma-FeOOH / Fe iron catalytic material is calcined at the temperature of 300-500 DEG C in the inert atmosphere, so that gamma-FeOOH in the gamma-FeOOH / Fe iron catalytic material is converted into alpha-Fe2O3, an oxygen-containing iron layer containing alpha-Fe2O3 is formed on the iron base material, and the alpha-Fe2O3 / Fe iron catalytic material is obtained. The gamma-FeOOH / Fe and the alpha-Fe2O3 / Fe can serve as cathode materials to be used for electrochemically activating persulfate to degrade pollutants, metal active sites are effectively fixed and protected through the oxygen-containing iron layer on the surface, leaching of iron ions on a cathode is reduced, and therefore the service life of the cathode is prolonged.

This invention belongs to the field of organic synthesis, specifically relating to an iron-catalyzed method for the disilylation of unactivated gem-difluoroallene compounds. This invention uses gem-difluoroallene compounds as reaction substrates, triethylsilyloborate as a silicon source, and an iron salt as a catalyst. In the presence of a base, ligands, and an organic solvent, the disilylation of activated gem-difluoroallene compounds is catalyzed. This invention achieves selective disilylation of activated gem-difluoroallene compounds via iron catalysis, and is simple, safe, reliable, and broad-spectrum.

The invention includes a cationic cyclopentadienyliron dicarbonyl complex according to the general structure (I):wherein, Y is (CH2)n or (CH2)mA(CH2)n, A is O, NSO2R, S, or CR1R2, each of R, R1 and R2 with respect to A is independently alkyl or aryl, n is an integer from 1 to 8, m+n is an integer from 2 to 7, Z is alkyl, aryl, heteroaryl, or CF3, and X is BF4−, ClO4−, PF6−, AsF6−, or SbF6−.

A method for the iron-catalyzed photoinduced preparation of cyano-inner unsaturated derivatives. The present invention belongs to the field of the synthesis of organic unsaturated bond compounds, and particularly relates to a method for the synthesis of cyano-inner unsaturated derivatives. The present invention aims to solve the technical problem that the current synthesis of cyano-unsaturated compounds uses dangerous inorganic or organic small molecule cyanides as raw materials, resulting in poor preparation safety. Method: Using an iron salt as a catalyst, an unsaturated sulfone reagent and a cyclic oxime acid compound as raw materials, potassium hydroxide as a base, in a toluene solvent, the reaction temperature is 30 °C, and it is placed under a 10W purple LED for photoinduced reaction to obtain the cyano-inner unsaturated compound. The catalyst involved in the synthesis method of the present invention is simple and easily available, the raw materials are green and non-toxic, the functional group compatibility is good, the reaction conditions are mild, and it has good industrial application prospects. The present invention is used for the preparation of cyano-inner unsaturated derivatives.

The invention relates to the field of compound preparation, and discloses a method for preparing carboxylic acid aryl ester through in-situ oxyarylation of aryl halide and carboxylic acid under the catalysis of light-induced iron, which comprises the following steps: by taking aryl halide and carboxylate as raw materials, iron metal salt as a catalyst and nonmetal Lewis acid as an additive, carrying out light illumination in an inert gas atmosphere, and carrying out in-situ oxyarylation on aryl halide and carboxylic acid to obtain the carboxylic acid aryl ester. And reacting in an organic solvent according to a reaction formula to obtain the carboxylic acid aryl ester compound as shown in the formula III. According to the method, the problem of high bond energy of a C-F bond in aryl fluoride is overcome by innovatively utilizing a system formed by photo-activated iron catalysis-nonmetal Lewis acid, efficient coupling of fluorobenzene and aryl halide containing electron donating / withdrawing substituents and inorganic carboxylate is realized, the range of aryl halide substrates is widened, reaction conditions are mild, strong acid and strong base are not needed, and the method is suitable for industrial production. And precious metal is replaced by a cheap iron catalyst. The invention provides an efficient and environment-friendly new way for green synthesis of the ester-based aromatic compounds, and has a remarkable industrial application prospect.

The invention discloses an efficient degradation method for complex multi-component organic matters in a beneficiation wastewater solution system, and belongs to the technical field of beneficiation wastewater degradation. The method comprises the following steps: firstly adding a ferrous silicate catalytic material into the beneficiation wastewater, then slowly adding a hydrogen peroxide solution, carrying out an oxidation reaction under the stirring action, after the oxidation reaction is completed, adjusting the pH value of the beneficiation wastewater to be alkaline, and adding a settling agent for settling; according to the method, high-efficiency degradation of complex multi-component organic matters in the beneficiation wastewater can be realized in a pH range of 3-7 by using a special ferrous silicate catalytic material, the shackle that catalytic degradation can only be realized under an acidic condition by a traditional liquid-phase Fenton method is broken through, and the method is higher in degradation efficiency, simple, green and low in cost and meets industrial production.

This invention is directed to iron-based complexes, and uses thereof for catalytic olefin metathesis reaction, including ring opening metathesis polymerization of olefins.

The invention relates to an iron-containing catalytic material for the selective catalytic reduction of NOx in exhaust gases from internal combustion engines. The catalytic material comprises a zeolitic material comprising SiO2 and X2O3 in its framework structure, where X is a trivalent element, such as aluminum, where the zeolitic material has an FER-type framework structure, where the deconvolved 29Si MAS NMR of the zeolitic material comprises a specific first peak (P1) corresponding to the Q4 (1Al) site and having a maximum in the range of-103.5 ppm to-108.5 ppm, and has a certain minimum integral with respect to three other peaks in the range of-90.0 ppm to-130.0 ppm. The catalytic material also comprises Fe supported on the zeolitic material. The invention further relates to a method for producing a catalytic material, to an exhaust gas treatment system comprising a catalytic material according to the invention, to the use of the exhaust gas treatment system and to a method for treating exhaust gases comprising said catalytic material.

The present invention discloses a new method for synthesizing 4-arylbutyronitrile compounds, that is, under visible light irradiation, a catalytic system composed of an iron(III) complex [HIBnBn CN [FeCl4] (where [HIBnBn CN =1-(4-cyanobenzyl)-3-benzylimidazolium cation) and lithium chloride is used to synthesize 4-arylbutyronitrile compounds through the hydroalkylation reaction of acrylonitrile and toluene compounds. This is the first example of the hydroalkylation reaction of acrylonitrile and toluene compounds realized by visible light-induced iron catalysis, providing a new synthesis method for a series of 4-arylbutyronitrile compounds. This method not only has 100% atom economy, but also has mild reaction conditions and can proceed smoothly at room temperature only with visible light, a simple and easily available iron(III) complex and lithium chloride, which is beneficial to large-scale synthesis applications. Therefore, the synthesis method provided by the present invention conforms to the concept of sustainable green synthesis chemistry.

The invention discloses a synthesis method of limidoterol, and belongs to the technical field of medicine synthesis. The method comprises the following steps: coupling cyclobutanone oxime and a caffeic acid derivative under the catalysis of ferrous acetylacetonate, a chlorobenzene solvent and the protection of nitrogen to obtain a decarboxylated cyanogen alkylation intermediate; oxidizing the intermediate with m-chloroperoxybenzoic acid in dichloromethane in the presence of sodium carbonate to obtain a vicinal diol monoester intermediate; catalyzing by cobalt chloride in methanol, reducing by sodium borohydride, and protecting by Boc2O to obtain a cyclized precursor; cyclizing the precursor in tetrahydrofuran by using sodium hydride to obtain a cyclized intermediate; and performing deprotection to obtain the limiterol. According to the method, dangerous reagents and processes are not used, the safety is high, and no heavy metal residues exist; the cost is low, precious metals are not needed, the post-treatment operation is simple and convenient, a complex purification process is not needed, and the total yield reaches 21%; process conditions are mild, normal pressure and conventional heating modes are adopted, and industrial production is easy to realize.

The utility model discloses an iron catalysis advanced oxidation synergetic phosphorus removal device for wastewater treatment. The iron catalysis advanced oxidation synergetic phosphorus removal device comprises an oxidation zone, a neutralization zone, a flocculation zone and a settling zone, the oxidation zone is provided with a water inlet pipe, an acid dosing pipe, a ferrous dosing pipe, a Venturi mixer, an oxidant dosing pipe, an energy dissipation mixing paddle and a first guide cylinder; the neutralization area is provided with a lime milk dosing pipe; the flocculation zone is provided with a second guide cylinder and a PAM dosing pipe; the settling zone is provided with an inclined tube filler, a sludge scraper, a sludge hopper, a sludge discharge pump, an effluent weir and a water collecting tank; and the iron powder catalyst recycling machine is arranged above the first guide cylinder. According to the utility model, the problems that the traditional Fenton technology is large in medicament dosage and low in catalytic oxidation efficiency are solved; by adopting a lime milk solution dosing scheme, the method has the effects of adjusting the pH value, removing phosphorus and enhancing flocculation, and solves the problems that a catalyst cannot be recycled, the medicament utilization efficiency is low, the medicament cost is high and the iron sludge flocculation effect is poor in a traditional scheme.

Methods for asymmetric cis-dihydroxylation ("AD") of quinones to produce cis-diols of quinones with high yield (i.e. a yield ≥ 30%) and high enantioselectivity (i.e. an enantiometric excess ≥ 30%) are disclosed. The method uses an iron-based catalyst, such as one or more Fe(II) complexes, as the catalyst, and can be performed under mild reaction conditions (e.g. a temperature ≤ 50°C at 1 atom in open air). The method generally includes: (i) maintaining a reaction mixture at a temperature for a period of time sufficient to form a product, where the reaction mixture contains a quinone, one or more iron-based catalyst (s), and a solvent, and where the product contains a chiral cis-diol. Optionally, the method also includes adding an oxidant into the reaction mixture prior to and / or during step (i), such as a hydrogen peroxide solution.

The invention provides a method for synthesizing an aryl phosphine ligand by catalyzing fluoroaromatic hydrocarbon with iron, and provides a simple, convenient and green method for synthesizing an organic phosphine ligand. Specifically, in the presence of a Fe catalyst, a coupling reaction reagent and alkali, a fluorine aromatic hydrocarbon type compound B and a diphenyl phosphine oxide type compound D are subjected to a coupling reaction in an organic solvent to prepare an aryl phosphine ligand compound C, and A is a carbon atom or a nitrogen atom; when A is a carbon atom, R is a 5-6 substitutable or non-substitutable heterocyclic ring, phenyl, C1-C4 alkyl or CF3; when R is phenyl, R is ortho-substituent; when A is a nitrogen atom, R is hydrogen, and R is not connected with A.

The invention discloses Fenton composite iron sludge reduction equipment for replacing traditional ferrous iron, and relates to the technical field of sewage treatment in environmental protection, the Fenton composite iron sludge reduction equipment comprises a Fenton composite iron catalytic reaction tank, a load type composite iron catalytic bed layer, a mechanical seal stirring assembly and the like, sewage uniformly enters the tank through a guiding and conveying pipe and a water flow state distribution box; the catalyst bed layer is a core, the carrier purification tank comprises a composite iron-loaded ceramsite filler layer and other layered structures, the height of the carrier purification tank is adjustable under the driving of a synchronous motor, two groups of stirring assemblies are symmetrically arranged, hollow stand columns are connected with stirring paddles, and an aeration diffusion mechanism aerates from paddle exhaust holes through the hollow stand columns, so that stirring and aeration collaboration is realized; the chemical agent adding system accurately measures, atomizes and adds water, the treated water is doubly filtered by the quartz sand filter layer and the filter cover and is discharged by the water suction pump, the equipment reduces sludge from the source, and the reaction efficiency is improved.

The invention relates to a hydrogen peroxide production wastewater pretreatment method, and belongs to the technical field of wastewater treatment. The graphene oxide is used as a substrate material, some oxygen-containing functional groups such as hydroxyl, epoxy group and carboxyl are connected to the two-dimensional base plane of the graphene oxide, and the hydrophilicity is good. Carboxyl on graphene oxide and soluble ferric salt are subjected to a complex reaction under the high-temperature condition, the ferric salt covers the surface of the graphene oxide, graphene-loaded nano ferroferric oxide particles are synthesized, the agglomeration effect of nano ferroferric oxide can be reduced, the catalytic effect of nano ferroferric oxide is improved, the dosage of a catalyst is reduced, and the cost is reduced. In addition, a sulfonic acid-based ionic liquid is added in the process of synthesizing graphene nano ferroferric oxide, sulfonic acid groups are introduced into interlayers and the surface of graphene, and the introduction of the sulfonic acid groups increases the number of acidic active centers on the surface of the graphene, so that the catalytic activity, the selectivity and the reaction rate of the nano ferroferric oxide are improved; the catalytic oxidation effect is improved, and the wastewater treatment efficiency is improved.

This invention discloses a phosphorus / fluorine co-doped single-atom iron-supported porous carbon composite material, its preparation method, and its application, belonging to the field of new energy technology. Utilizing the interaction between iron ions, fluorine-containing organic compounds, and organophosphoric acid, as well as the three-dimensional network porous structure of zeolite imidazole-8, the phosphorus / fluorine co-doped single-atom iron-supported porous carbon composite material is obtained through pyrolysis. This invention employs the aforementioned phosphorus / fluorine co-doped single-atom iron-supported porous carbon composite material, its preparation method, and its application. By adjusting the electronic structure of the catalyst's active sites through phosphorus / fluorine co-doping, the catalytic activity of single-atom iron is improved. Through the coordination between the porous carbon substrate and the single atom, the physical adsorption of porous carbon, the chemical adsorption of single-atom iron, and the highly efficient catalytic effect are synergistically utilized, greatly mitigating polysulfide shuttle, improving electrode conversion reaction kinetics, and realizing high-performance lithium-sulfur batteries.

The invention belongs to the technical field of chemical pharmacy and fine chemical engineering preparation. In particular to a method for synthesizing a 3-amino-3-cyano indole-2-ketone compound under the catalysis of iron. According to the method, a 3-diazoindole-2-ketone compound and an arylamine compound are taken as raw materials, trimethylsilyl cyanide is taken as a cyanation reagent, and a series of various substituted 3-amino-3-cyano indole-2-ketone compounds are synthesized under the action of an iron catalyst. According to the method, a complex of cheap metal iron is used as a catalyst, the reaction condition is mild, the substrate application range is wide, a novel method with high practicability is provided for synthesis of the 3-amino-3-cyanoindole-2-ketone compound, and the method has wide application in the technical fields of chemical pharmacy and fine chemical engineering preparation.

The invention relates to application of a molybdenum disulfide-based high-load monatomic iron catalytic electrode in preparation of ammonia by electro-catalysis nitrate reduction, and belongs to the technical field of high-load monatomic catalysis. The molybdenum disulfide-based high-load monatomic iron catalytic electrode is used as a working electrode to be assembled to obtain a double-chamber three-electrode system; adding an aqueous solution containing nitrate and OH <-> into the anode chamber and the cathode chamber; and applying potential to the cathode to carry out electro-catalysis nitrate reaction. According to the catalytic electrode, the catalyst is loaded on the conductive substrate in an in-situ growth mode, no binder exists, catalyst stacking caused by coating is avoided, and active sites are fully exposed. The monatomic loading capacity of the catalytic electrode reaches 16.45 wt%, and monatomic iron is stably and uniformly dispersed in the molybdenum disulfide nanoflowers in a Fe-S coordination form. The catalytic electrode has excellent selectivity for preparing ammonia by electrocatalytic reduction of nitrate, the maximum Faraday efficiency is 99%, the maximum ammonia yield is 28.59 mg h <-1 > cm <-2 >, and the catalytic electrode has good cycle stability.

The invention belongs to the field of organic synthesis, and discloses a method for preparing an oxadiazole compound through visible light induced iron catalysis. According to the method, under the illumination condition, ferric salt is used as a catalyst, an N-Boc-amino acid compound is used as a raw material, Lewis acid is used as an additive, and decarboxylation coupling cyclization is performed to generate the aromatic aldehyde compound. The method has the beneficial effects that the reaction adopts photocatalytic reaction and is clean and pollution-free, the reaction condition is mild, the operation is simple and convenient, the selectivity is good, and the conversion rate is high; the inorganic salt is used for providing a NO source; iron salt which is cheap and easy to obtain and can be industrially prepared on a large scale is used as the photocatalyst.

The invention belongs to the technical field of environmental treatment, and particularly relates to a sludge treatment method, a Fe-C catalyst and application of the Fe-C catalyst. The sludge treatment method provided by the invention comprises the following steps: mixing sludge and an iron-containing catalytic promoter, and carrying out hydrothermal carbonization to obtain an Fe-C catalyst; the temperature of the hydrothermal carbonization is 160 to 180 DEG C. According to the method, the iron-containing catalytic promoter is added into a sludge hydrothermal carbonization reaction system, iron elements (iron elements in the iron-containing catalytic promoter and iron elements in sludge) can be complexed or coordinated with hydroxyl, carboxyl and amino in organic molecules (organic pollutants in the sludge), bond energy of C-O, C-N and C-C bonds is weakened, and the catalytic activity of the sludge is improved. Therefore, macromolecular organic matters can be promoted to be subjected to hydrolysis, cracking and rearrangement reaction at a relatively low temperature of 160-180 DEG C, and the hydrothermal carbonization reaction temperature is remarkably reduced, so that the sludge treatment cost is reduced.

The invention belongs to the technical field of electrochemical hydrogen production, and provides a ferronickel catalytic material and a preparation method thereof, and an application of the ferronickel catalytic material in an electrolytic hydrogen production test. The ferronickel catalytic material provided by the invention comprises mixed crystals of nickel oxalate and ferrous oxalate, through element distribution diagram analysis of a transmission electron microscope, the atomic ratio of nickel to iron to oxygen to carbon in the nickel-iron catalytic material is (20-30): (10-15): (40-50): (10-15). According to the ferro-nickel catalytic material provided by the invention, the surface micron crystals are tightly combined with the substrate, so that the problems that the catalyst is unstable in structure, easy to fall off and the like in the synthesis process of the OER catalyst are obviously solved.

The present invention relates to a method for the iron-catalyzed decarboxylation / cyanoalkylation of cinnamic acid with a cyclic ketoxime. The method comprises the following steps: using a cinnamic acid compound and a cyclic ketoxime compound as raw materials, using an iron salt as a catalyst, and reacting them in a solvent at 90-150°C for 10-20 hours under a nitrogen atmosphere to prepare a remote cyanoalkyl olefin. The present invention provides a simple and effective iron-catalyzed decarboxylation / cyanoalkylation reaction of cinnamic acid for the production of remote cyanoalkyl olefins using cyclic ketoxime as a free radical precursor. Compared to the prior art, the present invention does not require an additional reducing agent and exhibits excellent radical tolerance. The reaction is applicable to a variety of cyclic ketoxime and cinnamic acid compounds, providing the corresponding products under mild, redox-neutral conditions.

The application discloses a treatment, preparation and application method of anaerobic ammonia oxidation bacteria embedding particles, and the embedding particle structure sequentially comprises a sulfur-iron catalytic layer of anaerobic ammonia oxidation bacteria, a biochar layer and an adsorption layer from inside to outside. The sulfur-iron catalytic layer comprises anaerobic ammonia oxidation bacterial strains and sulfur-iron powder; the biochar layer comprises volcanic stones and biochar; and the adsorption layer comprises sodium alginate, polyvinyl alcohol and modified bentonite, which are uniformly mixed in a mass ratio of 0.5-2.3:4-9:3-5, and the adsorption layer gel is formed in a constant-temperature water bath at 80-90 DEG C. The embedding particle has a three-layer structure, the adsorption layer gel exchanges ions or organic molecules with the external environment, provides nitrogen oxides for the sulfur-iron catalytic layer, avoids the stress effect of oxygen on the anaerobic ammonia oxidation bacteria, and maintains a stable internal environment of the embedding particle.

The present invention discloses a method for treating phenolic and nitrate composite wastewater by zero-valent iron-catalyzed ozone. It constructs an advanced oxidation system, using zero-valent iron as a catalyst and ozone as an oxidant to effectively treat the composite wastewater containing phenols and nitrates. In this wastewater treatment system, the wastewater treatment device is equipped with an external ozone generator to supply the required ozone. After ozone is adsorbed on the surface of zero-valent iron, through the interfacial interaction mechanism between the catalyst and ozone, reactive oxygen species are activated and generated. The reactive oxygen species first convert phenolic compounds into quinone intermediates that are easier to further process. Subsequently, the quinone intermediates utilize their reversible redox properties to effectively promote the reduction process of nitrate. The present invention not only improves the treatment efficiency, but also due to its heterogeneous catalytic characteristics, there is no need to adjust the pH value of the wastewater, simplifying the treatment process, and having high practical application value and promotion potential.

The present invention provides a method for preparing unprotected β-amino fluoride by iron-catalyzed olefin ammonia fluorination reaction, belonging to the technical field of compound preparation method. The method is to use olefin and oxidative amination reagent as reaction substrates, fluorine reagent as nucleophilic fluorine source, divalent iron salt Fe (II) as catalyst, react in air to obtain unprotected β-amino fluoride. This method uses olefin as reaction substrate, introduces nitrogen atom and fluorine atom simultaneously by one-step reaction, greatly shortens the synthesis step of β-amino fluoride, improves preparation efficiency, and shortens time.

The present disclosure relates to iron (Fe) catalysts and their use in surface polymer formations.

The invention relates to the technical field of chemical pharmacy and fine chemical preparation. In particular to a method for synthesizing alpha, beta-diamino acid derivatives by iron catalysis, which comprises the following steps of: synthesizing a series of various substituted alpha, beta-diamino acid derivatives by taking various substituted 3-diazoindole-2-ketone, arylamine and oxazolone as raw materials under the catalysis of an iron complex; the problems of dependence on strong acidic conditions and substrate limitation caused by the dependence in the prior art are solved. The reaction is high in yield, mild in condition, wide in substrate application range and simple and convenient to operate. A novel method which is simple, efficient, green and environment-friendly is provided for synthesis of the compounds, and the method can be widely applied to the technical fields of chemical pharmacy and fine chemical engineering preparation.

The present application relates to a kind of methods for calculating the reaction energy of iron-catalyzed o-alkynyl benzoyl diazoacetate metathesis to generate indeno [1,2-c] furan, comprising the following steps: selecting target reaction, designing reaction mechanism cycle diagram;According to the reaction mechanism cycle diagram, the molecular structure model of the intermediate, transition state involved in the reaction process is built;The multiple spin state geometry of each intermediate, transition state under gas phase condition is optimized, and the molecular geometry, electronic energy and gibbs free energy correction value are obtained;Based on the geometry obtained under gas phase condition, single-point energy calculation is carried out in solvent condition, and single-point energy is obtained;The gibbs free energy correction value obtained in step S3 is combined with the single-point energy obtained in step S4, to calculate the gibbs free energy of each intermediate and transition state under solvent condition, and then the energy barrier of each step of reaction and the rate-determining step of reaction are obtained.The method has theoretical reference value for experiment, and can reduce the manpower and material resources required by traditional experiment.