672 results about "Adsorption energy" patented technology

The invention relates to a Bayesian optimization-based ruthenium, tin and indium doped lithium-rich manganese-based electrocatalyst screening method, electronic equipment and a storage medium, and the method comprises the following steps: generating a uniform ruthenium, tin and indium doped lithium-rich manganese-based material data set based on Dirac distribution, and generating a doped structure through element replacement; calculating hydroxyl adsorption energy and extracting descriptors to construct a data set to train a machine learning model; performing cell expansion operation on the initial electrocatalyst structure, predicting hydroxyl adsorption energy of each adsorption site, and mapping adsorption energy deviation into current density characterization component activity in combination with Boltzmann distribution; selecting an initial component based on the obtained component activity information, and constructing an agent model by utilizing Bayesian optimization; and determining a to-be-sampled component through an expectation improvement strategy, sampling and updating the agent model, and outputting an optimal doping proportion. Compared with the prior art, the method has the advantages that the ruthenium, tin and indium doped lithium-rich manganese-based electrocatalyst with excellent catalytic performance can be efficiently screened out, and the experiment cost is reduced.

The invention discloses a solid electrolyte membrane and a preparation method and application thereof. The solid electrolyte membrane comprises a first electrolyte close to the positive pole piece and a second electrolyte layer close to the negative pole piece. The first electrolyte layer comprises a polymer, a lithium salt and an additive, and the second electrolyte layer comprises a solid electrolyte, a polymer, a lithium salt and an additive. The first electrolyte layer has a wide electrochemical window and relatively high mechanical properties, and can be matched with a high-voltage positive electrode material and improve solid-solid interface contact. The solid electrolyte of the second electrolyte layer is mainly composed of a continuous vertical array micro-mesoporous material, has a micro-mesoporous structure and high surface adsorption energy, and can accelerate lithium salt dissociation, reduce molecular interaction between polymer chains, form a three-dimensional continuous fast ion transmission channel and a heat conduction network, and improve ionic conductivity and safety performance. The solid electrolyte membrane disclosed by the invention has excellent ionic conductivity, wide electrochemical window, high safety performance and excellent electrochemical performance.

The single-person oxygen generator comprises a compressor for compressing air and an adsorption assembly for separating nitrogen and oxygen in the air, the adsorption assembly comprises two adsorption tanks, a circulation tank is arranged between the two adsorption tanks, and a spiral sleeve, a rotating rod, a feeding plate and a collecting tank are arranged in the circulation tank; the rotating rod is coaxially and slidably connected with the spiral sleeve, the feeding plate is in threaded connection with the spiral sleeve, the collecting tank is located below the feeding plate, and the feeding plate can move in the circulation tank to screen out broken bodies and powder in molecular sieve particles and change positions of the screened-out molecular sieve particles. The circulation tank of the oxygen generator is used for screening broken bodies and powder of molecular sieve particles, meanwhile, the feeding plate can move the screened molecular sieve particles from the air inlet end to the air outlet end, the adsorption energy efficiency of the molecular sieve at the air inlet end is kept, and the collecting tank in the circulation tank can collect and timely treat the screened broken bodies and powder.

The invention discloses an intelligent catalyst design method and system based on multi-objective optimization and deep learning, and aims to solve the problems of limitation of single-objective optimization, high computing resource consumption and the like in traditional catalyst design. According to the method, graph data are constructed by fusing atomic-scale and macroscopic features, multi-target prediction is carried out by utilizing a multi-task graph neural network (GNN), and collaborative optimization of adsorption energy and stability loss is realized by combining an NSGA-II multi-target optimization algorithm and a dynamic weight adjustment strategy of Bayesian optimization. A closed loop is verified through active learning and virtual experiments, candidate materials are dynamically selected, the model is updated, and the efficiency and precision of material design are remarkably improved. The method is suitable for rapid discovery and optimization of the high-performance catalyst, and has a wide application prospect.

The invention relates to the technical field of researching or analyzing materials by testing chemical or physical properties of materials, in particular to an intelligent analysis method for corrosivity of sulfide molecules in transformer oil. The influence of the oil environment on the adsorption energy is simulated and corrected in combination with molecular dynamics, a microscopic parameter database is constructed, and a corrosion risk grade classification rule and a generation rate prediction model are established. Oil data are collected in real time and input into the model to output a dynamic risk level, and a circulation rate adjusting or corrosion inhibitor adding instruction is triggered. Model parameters are regularly corrected by combining a closed-loop feedback mechanism, and a microscopic database is expanded, so that transfer learning prediction of unknown sulfide corrosion behaviors is realized. According to the method, the limitation of an existing single experiment condition is broken through, the relevance between a microcosmic molecular mechanism and a macroscopic corrosion behavior is dynamically analyzed, and the prediction precision under the multi-factor coupling effect is improved.

The invention discloses a method for predicting the catalytic activity of a bimetallic supported catalyst in a CO2RR reaction, and belongs to the technical field of computational material science and catalytic materials. The method comprises the following steps: constructing a spatial configuration of TMCu / W2CO2 with double metal atoms (TMCu) loaded on the surface of W2CO2; a relaxation configuration with the distance between TM atoms and Cu atoms smaller than 3.0 is screened out; calculating the adsorption energy Eads of adsorbing CO2 at different sites, and screening out a catalyst model with strong adsorption capacity on reactants; the optimal path in the reaction process is determined, the limiting potential UL of the surface of the catalyst is calculated based on the maximum value of the Gibbs free energy change delta G in the optimal path, and the UL is used for predicting the activity of different TMCu / W2CO2 surface electrocatalysis CO2RR. According to the method, screening standards taking the distance between double metal atoms, the binding energy of double metals, the adsorption energy of CO2 and the limited potential as the core are established, a low-efficiency system is rapidly eliminated, the experiment trial and error cost is reduced, and the development efficiency of the catalyst is improved.

The invention discloses a VASP-based metal surface adsorption energy differential charge analysis method and system, and relates to the technical field of metal surface adsorption energy differential charge analysis, and the method comprises the steps: carrying out the modeling and standardization processing of a metal surface-adsorbate system, and obtaining a standard data set; training the standard data set by adopting a deep neural network model to obtain a prediction model, inputting the standard data set into the prediction model, and outputting a prediction result; dynamically adjusting VASP calculation parameters by adopting an environmental effect correction method, and generating a VASP input file based on a prediction result and an actual operation condition; performing high-precision energy and electron density calculation on the input file by adopting a first principle calculation tool VASP to obtain electron density distribution; performing differential operation on the electron density distribution to obtain a differential charge density map; and performing three-dimensional rendering on the differential charge density map by adopting a visual analysis tool to obtain a visual analysis result.

The invention belongs to the technical field of chemical catalysis, and particularly relates to a preparation method of an alkali metal cation modified cobalt-nitrogen-carbon monatomic catalyst and application of the catalyst in electrosynthesis of hydrogen peroxide. The Co-N-C / X catalyst is obtained by taking a cobalt-containing compound as a metal source, mixing the metal source with a nitrogen-containing organic matter and a carbon material, performing rotary evaporation, grinding and high-temperature pyrolysis in an inert atmosphere, performing acid washing with strong acid to construct surface defects, and finally performing stirring adsorption with an alkali metal salt solution, suction filtration and drying. Alkali metal cations are physically adsorbed and anchored on the surface and interface of the Co-N-C catalyst instead of being dissolved in a solution, so that the electronic structure of Co active sites and the adsorption energy of the * OOH intermediate are optimized, and the problem of separation of alkali metal and a product is solved. When the catalyst is used for electro-catalytic oxygen reduction reaction, the H2O2 selectivity reaches up to 98%, the preparation process is simple, the cost is low, large-scale production can be realized, and the problems that the traditional method is high in energy consumption and large in pollution and the existing catalyst is insufficient in selectivity are solved.

The invention discloses a waste gas treatment device and method for processing a spandex elastic force improving bonding force reinforcing agent, and relates to the technical field of waste gas treatment. By arranging the peculiar smell adsorption assembly, the peculiar smell adsorption assembly is composed of the multiple relatively independent purification units, each purification unit can independently participate in waste gas deodorization work, and the multiple purification units can continuously exchange positions when peculiar smell in waste gas is purified; the purification units with efficient adsorption capacity at adjacent positions can be switched to the position under the waste gas guide plate, so that the purification units continue to participate in subsequent waste gas purification work, and the continuous and efficient waste gas treatment effect can be guaranteed. By arranging the preheating assembly and the hot air assembly, the purification unit participating in waste gas purification work can gradually move to the centralized heating area after being separated from the working position, so that peculiar smell molecules adsorbed in the purification unit are gradually decomposed or sublimated at high temperature, and the purpose of regenerating activated carbon in the purification unit is achieved.

The invention discloses a multi-component catalyst active site prediction system and method fused with quantum embedding, and relates to the technical field of catalysis and material informatics, and the system comprises a structure and site enumeration module which generates candidate sites; the adaptive quantum embedding calculation module obtains key reaction microcosmic parameters; the unified site fingerprint and feature engineering module constructs and fuses standard site fingerprints; the physical consistency machine learning module predicts adsorption energy and other parameters and uncertainty thereof; the active learning and sample selection module selects a high-value sample optimization model; the microdynamics evaluation module calculates index values such as activity; and the multi-objective optimization and sorting module generates an optimization sorting list. According to the method, the unification of calculation precision and efficiency is realized, the problem of non-unification of locus characterization is solved, the model interpretability and extrapolation reliability are improved, and the comprehensive evaluation and optimization sorting of multi-target performance are completed.

The invention discloses a double-atom catalyst screening method, an iron / vanadium double-atom catalyst, and a preparation method and application of the iron / vanadium double-atom catalyst. The screening method comprises the following steps: S1, taking adsorption energy and electron transfer amount as descriptors for evaluating the PMS adsorption and activation capability of a catalyst, carrying out first-step screening on M-MXene loaded with monatomic metals according to a sequence of adsorption energy from high to low, obtaining M-MXene which is ranked as top n, and screening to obtain n metals M; step S2, pairing n kinds of metals M in pairs to obtain a diatomic pairing carrier M1-M2-MXene group; and S3, carrying out differential charge calculation, and screening out the M1-M2-MXene with the highest electron transfer amount as the diatomic catalyst. The iron / vanadium diatomic catalyst with the MXene as the substrate prepared by screening can activate PMS, has high and stable removal rate and removal efficiency for bisphenol A, can completely remove 20 mg / L of BPA within 6 min, and has a maximum reaction rate constant of 0.98 min <-1 >. The method is simple in screening step, easy to control, high in practicability and suitable for efficient screening of the diatomic catalyst.

According to the COF nanofiber membrane, the preparation method thereof and the application of the COF nanofiber membrane to uranium enrichment, adsorptive COF powder is synthesized through a solvothermal method, the maximum uranium enrichment amount of the adsorptive COF powder can reach 520 mg / g under the condition that the pH of the adsorptive COF powder is equal to 5, and the adsorptive COF powder is processed into the COF nanofiber membrane through an electrostatic spinning method. The COF nanofiber membrane prepared by the method can retain the properties of COF powder, not only has adsorption capacity to U (VI), but also has photocatalytic reaction capacity, and can convert soluble U (VI) into insoluble uranium and release additional adsorption sites, so that the enrichment capacity of a COF material to uranium is improved, and the enrichment efficiency of the COF material to uranium in water reaches 97% or above. In addition, the COF nanofiber membrane is also beneficial to use and recovery, and is more conveniently applied to the fields of uranium-containing wastewater treatment, uranium extraction from seawater and the like.

The invention discloses preparation of a bentonite-based composite adsorption material and application of the bentonite-based composite adsorption material in sewage treatment. The preparation comprises the following steps: preparing modified bentonite; preparing modified biomass charcoal; mixing the modified bentonite and the modified biomass charcoal, and performing ball milling to obtain a mixture A; performing pressure-maintaining pressing on the mixture A by using a tablet press, and grinding to obtain a mixture B; the mixture B is subjected to heat treatment in the nitrogen atmosphere, naturally cooled to the room temperature and ground, the bentonite-based composite adsorption material is obtained, and the bentonite-based composite adsorption material is used for adsorbing heavy metal ions and organic pollutants in sewage. The bentonite-based composite adsorption material prepared by the invention has excellent adsorption capacity on heavy metal ions and organic pollutants in sewage.

The invention belongs to the technical field of adsorbents, and provides a boron nitride-based material and a preparation method and application thereof.The method comprises the following steps that boric acid, melamine and water are mixed and then added into a metal salt solution, and a precursor is obtained; and pyrolyzing the precursor in a protective atmosphere to obtain the boron nitride-based material. The porous boron nitride fiber material loaded with the alkaline metal ions is prepared through a pyrolysis method, and the porous boron nitride fiber material is rich in structural defects, low in density, excellent in chemical inertness, high in oxidation resistance and free of toxicity, so that the porous boron nitride fiber material is suitable for being used as a carrier of the metal ions; therefore, the carbon dioxide adsorption capacity of the pure boron nitride material is further improved. According to the boron nitride material loaded with the alkaline metal ions, the electrostatic interaction and adsorption energy of the boron nitride material to carbon dioxide are enhanced, so that the adsorption of the boron nitride material to the carbon dioxide is promoted.

The invention provides a preparation method of a Ru-based alloyed heterojunction water electrolysis hydrogen production catalyst, and belongs to the technical field of nano materials and electrochemistry. The two-dimensional porous Ru-based alloyed heterojunction electrolytic water hydrogen production catalyst can be prepared at low cost and high efficiency in an air atmosphere by using a ternary molten salt assisted Joule heat rapid calcination process. The water electrolysis hydrogen production catalyst has excellent structure and component advantages, and the two-dimensional porous structure has the advantages that the number of active sites of the catalyst can be increased, and hydrogen can be easily removed in the reaction process. The alloying heterojunction component has the advantages that the variety of Ru active sites can be increased and the synergistic effect of different components can be stimulated by alloying and abundant heterogeneous interfaces. Furthermore, the hydrogen evolution reaction kinetics of the adsorption energy of Ru to an intermediate product is optimized, and excellent alkaline electrolytic water hydrogen evolution performance is shown.

The embodiment of the invention discloses a stable adsorption configuration global search method based on similarity distribution and active learning. The method comprises the following steps: S1, constructing a knowledge-embedded high-throughput adsorption structure model; s2, constructing an adsorption structure small sample data set based on clustering stratified sampling; s3, in combination with the adsorption structure small sample data set and the Gaussian process regression model, establishing an adsorption energy prediction-oriented proxy model; and S4, training the proxy model, and searching a stable adsorption configuration. The embodiment of the invention discloses a stable adsorption configuration global search method based on similar distribution and active learning. By means of catalytic configuration high-throughput modeling containing knowledge embedding, small sample data set construction based on clustering stratified sampling, a small sample recommendation model based on Gaussian process regression and hybrid convergence criteria considering data distribution and agent model prediction, efficient searching of a stable adsorption configuration in a large structure space is achieved.

The invention belongs to the technical field of adsorption materials, and discloses a modified activated carbon material and a preparation method and application thereof.The preparation method comprises the following steps that 1, an oxidizing agent solution is added into cleaned and dried activated carbon, heating modification is conducted, then the activated carbon is taken out, the oxidizing agent solution and impurities remaining in pores of the activated carbon are removed through washing, and drying is conducted to obtain modified activated carbon; pre-treated activated carbon is obtained; and 2) placing the pretreated activated carbon in a methyl acrylate atmosphere, then taking out the pretreated activated carbon, spraying a photoinitiator solution on the surface of the pretreated activated carbon, carrying out ultraviolet irradiation, and drying after the irradiation is finished to obtain the modified activated carbon material. According to the invention, the oxygen-containing functional group and the methyl acrylate oligomer are introduced on the surface of the activated carbon, so that the adsorption selectivity and the adsorption capacity on the acrylate VOC are enhanced, and the modified activated carbon material is suitable for efficient removal of various acrylate VOCs and has a wide application prospect.

The invention relates to the technical field of air conditioning, in particular to an efficient air purification and sterilization device.The efficient air purification and sterilization device comprises a cylindrical cover body, a purification mechanism is arranged in the cylindrical cover body, and a cleaning mechanism is arranged in the purification mechanism. In the moving process of the arc-shaped scraping piece, the arc-shaped scraping piece is matched with the arc-shaped adsorption piece to complete the cleaning work of the arc-shaped scraping piece, meanwhile, the wavy matching groove formed in the inner wall of the cylindrical cover body can achieve the intermittent attaching work of the arc-shaped scraping piece and the outer wall of the filter screen, and dust accumulation generated when the arc-shaped scraping piece works is avoided; meanwhile, the activated carbon capable of recovering the adsorption capacity through a heating regeneration method is detachably mounted on the mounting cover body, the number of times of replacing the activated carbon is reduced, the working efficiency is further improved, and the situation that the adsorption capacity is reduced due to the fact that many harmful substances or bacteria adhere to the outer surface of the activated carbon is avoided.

The invention relates to the technical field of waste gas treatment, and particularly discloses a waste gas filtering device which comprises a box body, a supporting plate and an activated carbon box, the supporting plate is arranged in the box body, sleeves are fixedly installed at the four corners of the top of the supporting plate, and movable rods are in sealed sliding connection with the interiors of the sleeves; the top end of the movable rod penetrates through the sleeve and extends to the position above the sleeve, the activated carbon box is arranged at the top end of the movable rod and can extrude the movable rod to move downwards and compress the gas volume in the sleeve, and a square ring pipe and a limiting pipe are arranged in the supporting plate. The waste gas filtering device can relieve the vibration problem in the using process of the device, effectively protect the integrity of activated carbon, adjust the waste gas inlet air volume in a self-adaptive mode, deal with the conditions of uneven waste gas air volume distribution, honeycomb carbon adsorption capacity change and the like, clean dust accumulated at the bottom of honeycomb carbon in time, and improve the service life of the device. Therefore, high efficiency of waste gas filtration is ensured, and the utilization rate of activated carbon is improved.

The invention discloses a multi-scale research method for improving the separation efficiency of impurities in an ultra-pure metal system. The multi-scale research method comprises the following steps that tellurium crystals are prepared through a zone melting method, and purity and crystal face orientation analysis is conducted; simulation analysis is carried out in combination with experimental data, firstly, phase field simulation is used for analyzing conversion of an interface structure and grain competition-driven orientation in the solidification process, then the density functional theory is used for calculating and analyzing adsorption energy of solid phases on different crystal faces at the solid-liquid interface to impurity atoms, and the structure-activity relationship between crystal face orientation and impurity separation efficiency is obtained. Finally, the crystal face and the preferred orientation degree of the tellurium crystal are regulated and controlled through a Bridgman method, and the impurity separation efficiency is improved. By means of the mode, the key factors influencing trace impurity atom separation can be obtained, the universal method for improving the impurity separation efficiency in the ultra-pure metal system is obtained, and development of the non-ferrous metal metallurgy field is promoted.

The invention provides carbon-doped boron nitride for effectively adsorbing heavy metals in flue gas and a preparation method of the carbon-doped boron nitride, and belongs to the technical field of combined control of various atmospheric pollutants. According to the carbon-doped boron nitride, more carbon atoms are introduced into a boron nitride structure through carbon doping, the carbon atoms replace part of boron atoms, and the original structure of the boron nitride is changed; compared with boron nitride, the carbon-doped boron nitride has the advantages that the atom proportion of carbon atoms in the carbon-doped boron nitride is increased by 2.92%-58.22%, heavy metals in the flue gas are removed through the synergistic effect of physical adsorption and chemical adsorption, and simultaneous adsorption of more than one heavy metal in the flue gas is realized after 5 minutes. Compared with activated carbon as a heavy metal adsorbent, the preparation method is simple, the blank of adsorption capacity in high-temperature flue gas is filled, heavy metal substances such as Cd, Pd, Zn and Cu can be adsorbed at the same time, and the adsorbent is successfully applied to adsorption of heavy metal ions in the high-temperature flue gas.

The invention provides a pavement coating material with tail gas degradation and CO2 adsorption capacities and a preparation method thereof. Epoxy resin is used as a matrix, polyethyleneimine is loaded on fumed silica through an impregnation method to form a CO2 adsorbent, nano titanium dioxide and a long afterglow material are compounded to realize photocatalytic degradation of tail gas pollutants at the same time, the coating curing time is optimized by controlling the addition amount of polyethyleneimine, and the water resistance is ensured; the catalytic activity in a dark environment is maintained through the long afterglow material, and the coating can degrade NOx, CH and CO and adsorb CO2 under weak light and strong light. By balancing the proportion of adsorption and photocatalysis components, the limitation that a traditional material is single in function, high in light dependence and the like is broken through, efficient tail gas purification and CO2 adsorption are still maintained under the dim light / dark condition, the material is suitable for changeable scenes such as the urban road peak period, and a comprehensive solution is provided for road area pollution treatment and carbon neutralization targets.

The invention belongs to the technical field of oil and gas exploitation, and relates to a nanometer desorbing agent for a gas well and a preparation method thereof.The desorbing agent is prepared by using biochar subjected to special pretreatment as a core carrier, loading bimetallic oxide nanoparticles in a specific proportion and carrying out surface modification with an environment-friendly surface active agent. Through the synergistic effect of the nanometer size effect, the catalysis / electron transfer effect of the metal oxide, the physical adsorption and pore transport effect of the biochar and the interfacial tension reduction effect of the surfactant, the adsorption energy barrier of gas molecules such as methane on the rock surface is remarkably reduced, and efficient desorption of the gas molecules is promoted. Meanwhile, all the components and the preparation process are environment-friendly and harmless to a human body.

The invention discloses an air carbon capture system coupled with compressed air energy storage and a capture method thereof. The air carbon capture system comprises a compressed air energy storage system, a heat recovery system and an air carbon capture system, the compressed air energy storage system comprises a multi-stage air compression device, a compressed air storage facility and an air turbine unit; the air carbon capture system comprises a CO2 adsorption-desorption reactor and a CO2 storage tank; the CO2 adsorption-desorption reactor is arranged between two certain stages of compressors of the multi-stage air compression device; the heat recovery system comprises a heat storage tank and a normal-temperature tank. According to the invention, the air carbon capture system is coupled with the compressed air energy storage system, so that the adverse effect of water vapor in air on the selectivity and adsorption capacity of the adsorption material can be reduced, and compared with the traditional direct air carbon capture system, the air capture energy consumption is reduced, the CO2 desorption energy consumption is reduced, and the energy utilization efficiency is improved.

The invention relates to the field of medical instrument consumables, and discloses an external multifunctional anesthetic gas carbon dioxide absorber which is characterized in that an upper box body is provided with a first carbon dioxide absorption chamber, a second carbon dioxide absorption chamber, an anesthetic gas absorption chamber, a damp-heat exchange chamber, an electronic tag and a gas sampling hole; the lower box body is provided with a gas distribution chamber and a ventilation switch mechanism, the gas inlet channel is communicated with the first carbon dioxide absorption chamber, and the second carbon dioxide absorption chamber and the anesthetic gas absorption chamber are communicated with the gas outlet channel through the damp-heat exchange chamber. Carbon dioxide is absorbed during operation, and anesthetic gas is adsorbed during postoperative resuscitation; sufficient and efficient absorption of carbon dioxide can be ensured, and the color change identification degree is improved; the gas distribution chamber can effectively reduce gas resistance and conduct heat dissipation and cooling, and the damp-heat exchange chamber is arranged, so that the temperature and humidity of circulating gas are effectively regulated and controlled, and the potential dust risk of the gas is blocked.

The utility model provides a multi-layer cold trap device. The multi-layer cold trap device comprises a first shell, a second shell, a third shell, an air inlet pipe and an air outlet pipe, wherein the second shell is arranged in the first shell, and a medium space is formed between the first shell and the second shell. A medium cavity is formed in the third shell, the third shell is arranged in the second shell, and a flowing space is formed between the second shell and the third shell. The air inlet pipe and the air outlet pipe are respectively communicated with the flowing space, so that extracted air can sequentially flow along the air inlet pipe, the flowing space and the air outlet pipe. Low-temperature media are placed in the medium space and the medium cavity at the same time, cold faces are formed on the inner wall of the second shell and the outer wall of the third shell, namely, double cold faces are formed in the flowing space, the area of the cold faces in the flowing space is enlarged, and the contact area of the cold faces and gas flowing through the flowing space is enlarged. Furthermore, gas molecules flowing through the flowing space are captured, the adsorption capacity of the cold trap is improved, and the vacuumizing efficiency is improved.

The invention discloses a handheld oxygen generator in the field of oxygen generation equipment, which comprises an air pump assembly, an air inlet assembly, an air outlet assembly, molecular sieve tanks and an oxygen storage tank, a pressure preparation gas tank is arranged on a gas path structure between the two molecular sieve tanks and the oxygen storage tank, and oxygen-enriched gas adsorbed by the molecular sieve tanks firstly enters the pressure preparation gas tank to be stored and then enters the pressure preparation gas tank to be stored; and after the gas in the pressure preparation gas tank reaches the required pressure, the gas enters the oxygen storage tank. In the oxygen production process, gas can generate standby pressure in the standby pressure gas tank, so that the pressure of the molecular sieve tank is kept in a high-pressure range, the adsorption capacity of the molecular sieve on nitrogen in air is improved, the oxygen content of the oxygen production gas is improved, and the oxygen production amount can still be met under the condition that the filling amount of the molecular sieve is reduced; therefore, the sizes of the molecular sieve tank and the whole oxygen generator are reduced. In addition, oxygen is collected through the pressure preparation gas tank, oxygen is conveyed to the oxygen storage tank after certain pressure preparation is achieved, oxygen in the oxygen storage tank can be promoted to be collected, the pressure is increased, and the oxygen output requirement in the oxygen using state is met.

The invention discloses a method for screening a high-catalytic-activity nitrogen-doped graphene-loaded single-metal-atom ammonia synthesis catalyst, and belongs to the technical field of ammonia synthesis. The method comprises the following steps: constructing an original graphene configuration; constructing a nitrogen-doped graphene configuration; a nitrogen-doped graphene loaded monometal configuration is constructed; the Eform is formed to judge the stability; constructing an adsorption configuration of reactant molecules; analyzing the relaxation configuration to judge the activation degree; the adsorption stability is judged according to the adsorption energy Eads; determining a path of N2 thermal reduction reaction; adopting NEB and Dimer methods to construct a transition state spatial configuration; reaction heat and activation energy are calculated, and activity differences of different catalyst surfaces are analyzed. Based on density functional theory calculation, catalyst screening standards with formation energy, adsorption energy and activation energy barriers as indexes are established, the high-activity catalyst is screened out theoretically, the experiment trial and error cost is reduced, and the catalyst development efficiency is improved.

The invention discloses a rare earth doped zirconium titanium cobalt hydrogen storage material and a preparation method thereof, the chemical general formula of the zirconium titanium cobalt hydrogen storage material is Zr < 0.8 > Ti < 0.2-x > M < x > Co, x is 0-0.05, and M is a rare earth element of which the atomic radius is greater than that of Ti; the preparation method comprises the following steps: sequentially carrying out mixed smelting, crushing and grinding, vacuum treatment and activating treatment on the raw materials to obtain the hydrogen storage material. Rare earth elements are doped in the Zr0. 8Ti0. 2Co alloy, more hydrogen atom transmission channels are triggered through grain boundary and second phase regulation and control, and the diffusion speed of hydrogen atoms can be increased. The doped rare earth element can also reduce hydrogen atom adsorption energy and dehydrogenation performance energy barriers and improve hydrogen absorption and desorption kinetics, meanwhile, the rare earth element can also increase adsorption sites of hydrogen atoms, the hydrogen storage capacity is further improved, and the rare earth element can further optimize the microstructure of the hydrogen storage alloy and regulate and control the electronic structure so as to optimize the kinetics performance.

The invention discloses a screening method of insulating gas decomposition product sensing materials based on machine learning, and relates to the technical field of functional material design and gas sensing. The method provided by the invention comprises the following steps: selecting a first candidate sensing material according to an insulating gas and a decomposition product; doping elements or embedding atoms into a central cavity of the first candidate sensing material to obtain a second candidate sensing material, and constructing a candidate sensing material library; obtaining the most stable adsorption configuration and adsorption energy of gas molecules, constructing feature descriptors, forming an initial data set, and dividing a training set and a test set; constructing and training a model, and evaluating and screening out an optimal model by using a test set; predicting and screening the second candidate sensing material by using the optimal model to obtain a third candidate sensing material; and performing DFT calculation verification and performance index evaluation on the third candidate sensing material, and outputting a final candidate sensing material. The method provided by the invention is high in prediction accuracy and reliability, and a novel sensitive material can be found.