Carbon material database construction method, device, medium and computer program product

Abstract

The present invention relates to the technical field of database construction, and discloses a method, device, medium and computer program product for constructing a carbon material database, the method comprising: screening out two-dimensional carbon structures that meet set conditions from a two-dimensional carbon material database; using the screened two-dimensional carbon structures to generate candidate structures of target three-dimensional honeycomb porous carbon; performing high-throughput calculations on the generated candidate structures of target three-dimensional honeycomb porous carbon; the high-throughput calculation is a calculation mode for executing multiple calculation tasks in parallel; and constructing a three-dimensional honeycomb porous carbon structure database according to the high-throughput calculation results. The whole process comprehensively covers the transformation from two-dimensional structure to three-dimensional structure, which not only improves the generation efficiency, but also ensures the diversity and performance of three-dimensional honeycomb porous carbon structures, and can provide a systematic data resource, which is expected to promote the wide application of three-dimensional honeycomb porous carbon materials in energy, catalysis and other fields.

Description

Technical Field

[0001] The present invention relates to the technical field of database construction, and in particular to a method, device, medium and computer program product for constructing a carbon material database. Background Art

[0002] The three-dimensional honeycomb porous carbon structure is a material with high specific surface area and porous properties, which is composed of regularly arranged periodic holes similar to honeycombs. This material has been widely used in energy storage, catalyst carriers and adsorbents due to its excellent conductivity, large specific surface area and unique pore structure.

[0003] In the related technical solutions, organic molecules or polymer materials with self-assembly properties are designed to form three-dimensional honeycomb structures naturally under specific conditions. These designs usually rely on the spontaneous arrangement and interaction between molecules to form a regular porous network. Alternatively, a topological model of porous carbon is constructed using graph theory methods. This method designs three-dimensional honeycomb carbon materials with desired structures and functions by analyzing the connection patterns of carbon atoms and the topological characteristics of the pores. This is limited to the design of a single three-dimensional honeycomb porous carbon, and its structure generation efficiency is low, which makes it impossible to promote the application research of three-dimensional honeycomb porous carbon materials. Summary of the invention

[0004] The purpose of the present invention is to provide a method, device, medium and computer program product for constructing a carbon material database, which can not only improve the generation efficiency, but also ensure the diversity and performance of the three-dimensional honeycomb porous carbon structure, and is expected to promote the application of three-dimensional honeycomb porous carbon materials in the fields of energy, catalysis, etc.

[0005] In order to solve the above technical problems, the present invention provides a method for constructing a carbon material database, comprising:

[0006] Screen out two-dimensional carbon structures that meet set conditions from a two-dimensional carbon material database;

[0007] Using the screened two-dimensional carbon structure, a candidate structure of a target three-dimensional honeycomb porous carbon is generated;

[0008] Performing high-throughput calculation on the generated candidate structure of the target three-dimensional honeycomb porous carbon; the high-throughput calculation is a calculation mode for executing multiple calculation tasks in parallel;

[0009] A three-dimensional honeycomb porous carbon structure database is constructed based on the high-throughput calculation results.

[0010] In a first aspect, in the above-mentioned carbon material database construction method provided by the present invention, the candidate structure of the target three-dimensional honeycomb porous carbon is generated by using the screened two-dimensional carbon structure, including:

[0011] cutting the selected two-dimensional carbon structure to obtain a cut carbon nanobelt;

[0012] The cut carbon nanobelts are spliced ​​and combined to generate candidate structures of the target three-dimensional honeycomb porous carbon.

[0013] On the other hand, in the carbon material database construction method provided by the present invention, the screened two-dimensional carbon structure is tailored, including:

[0014] According to the crystal translation symmetry of the screened two-dimensional carbon structure, at least one cutting direction is determined by using a linear combination of lattice vectors;

[0015] Traversing the determined cutting direction, and obtaining the periodically arranged carbon atom columns existing in the determined cutting direction;

[0016] The screened two-dimensional carbon structure is trimmed along the trimming direction corresponding to the periodically arranged carbon atom columns.

[0017] On the other hand, in the carbon material database construction method provided by the present invention, after determining at least one cutting direction and before cutting the screened two-dimensional carbon structure, the method further comprises:

[0018] According to the determined cutting direction, the width of the carbon nanobelt is traversed and determined; the carbon atoms at the boundaries on both sides of the carbon nanobelt are arranged in the same direction;

[0019] The selected two-dimensional carbon structure is trimmed along the trimming direction corresponding to the periodically arranged carbon atom columns, including:

[0020] The screened two-dimensional carbon structure is trimmed along the trimming direction corresponding to the periodically arranged carbon atom columns and combined with the determined carbon nanobelt width.

[0021] On the other hand, in the above-mentioned carbon material database construction method provided by the present invention, the cut carbon nanobelts are spliced ​​and combined to generate a candidate structure of the target three-dimensional honeycomb porous carbon, including:

[0022] Determine the shape of the pores in the honeycomb carbon structure;

[0023] According to the determined pore shapes in the honeycomb carbon structure, the cut carbon nanobelts are spliced ​​and combined to generate a candidate structure of the target three-dimensional honeycomb porous carbon.

[0024] On the other hand, in the above-mentioned carbon material database construction method provided by the present invention, according to the determined hole shape in the honeycomb carbon structure, the cut carbon nanobelts are spliced ​​and combined to generate a candidate structure of the target three-dimensional honeycomb porous carbon, including:

[0025] According to the determined hole shapes in the honeycomb carbon structure, a template structure formed by different hole shapes and their arrangement and combination is generated and stored;

[0026] The cut carbon nanobelts are filled into the template structure to generate a candidate structure of a target three-dimensional honeycomb porous carbon that meets the preset pore shape and arrangement requirements.

[0027] On the other hand, in the above-mentioned carbon material database construction method provided by the present invention, high-throughput calculation is performed on the generated candidate structure of the target three-dimensional honeycomb porous carbon, including:

[0028] Obtaining the arrangement of hinge carbon atoms in the generated candidate structure of the target three-dimensional honeycomb porous carbon; the hinge carbon atoms are the hub nodes connecting different carbon nanobelts in the generated candidate structure of the target three-dimensional honeycomb porous carbon;

[0029] According to the arrangement of hinge carbon atoms, high-throughput calculations are performed on the candidate structures of the generated target three-dimensional honeycomb porous carbon.

[0030] On the other hand, in the above-mentioned carbon material database construction method provided by the present invention, obtaining the arrangement of hinge carbon atoms in the generated candidate structure of the target three-dimensional honeycomb porous carbon includes:

[0031] According to the geometric configuration of the carbon atom column at the edge of the carbon nanobelt and the hole shape of the honeycomb carbon, the position of the hinge carbon atom in the candidate structure of the generated target three-dimensional honeycomb porous carbon is obtained;

[0032] According to the obtained positions of the hinge carbon atoms, the arrangement of the hinge carbon atoms is obtained.

[0033] On the other hand, in the above-mentioned carbon material database construction method provided by the present invention, the position of the hinge carbon atom in the candidate structure of the generated target three-dimensional honeycomb porous carbon is obtained according to the geometric configuration of the carbon atom column at the edge of the carbon nanobelt and the hole shape of the honeycomb carbon, including:

[0034] If the hinge carbon atom in the generated target three-dimensional honeycomb porous carbon candidate structure is itself a part of a carbon nanobelt, then the coordinates of two carbon atoms provided by other nanobelts except the current nanobelt are calculated according to the bond length and bond angle information of the carbon atoms under four-coordination;

[0035] According to the calculated coordinates of the two carbon atoms, the position of the carbon nanobelt to which the two carbon atoms are to be connected is determined to obtain the position of the hinge carbon atom in the candidate structure of the target three-dimensional honeycomb porous carbon generated by calculation.

[0036] On the other hand, in the above-mentioned carbon material database construction method provided by the present invention, the position of the hinge carbon atom in the candidate structure of the target three-dimensional honeycomb porous carbon is calculated based on the geometric configuration of the carbon atom column at the edge of the carbon nanobelt and the pore shape of the honeycomb carbon, and further includes:

[0037] If the hinge carbon atoms in the generated target three-dimensional honeycomb porous carbon candidate structure do not belong to the carbon nanobelt, it is determined that the hinge carbon atoms appear in pairs to form atomic pairs, and the distance between the atomic pairs is the carbon-carbon bond length under four-coordination;

[0038] In a plane orthogonal to the atom pair, a target plane is obtained; the target plane satisfies that each plane contains three carbon nanobelt edge carbon atoms arranged in an equilateral triangle, and the two planes are arranged in a mirror image relative to the center of the atom pair and the plane itself does not intersect the carbon-carbon bond formed by the atom pair;

[0039] According to the target plane, positions of hinge carbon atoms in a candidate structure of a target three-dimensional honeycomb porous carbon generated by calculation are obtained.

[0040] On the other hand, in the above-mentioned carbon material database construction method provided by the present invention, high-throughput calculation is performed on the candidate structure of the generated target three-dimensional honeycomb porous carbon according to the arrangement of hinge carbon atoms, including:

[0041] According to the arrangement of hinge carbon atoms, the energy stability calculation and analysis of the candidate structures of the generated target three-dimensional honeycomb porous carbon are carried out;

[0042] The first-principles molecular dynamics method was used to test the stability of the candidate structures of the generated target three-dimensional honeycomb porous carbon under room temperature thermodynamic conditions.

[0043] The calculated phonon spectrum verifies the dynamic stability of the generated target three-dimensional honeycomb porous carbon candidate structure.

[0044] On the other hand, in the above-mentioned carbon material database construction method provided by the present invention, high-throughput calculation is performed on the candidate structure of the generated target three-dimensional honeycomb porous carbon according to the arrangement of hinge carbon atoms, and further includes:

[0045] According to the arrangement of hinge carbon atoms, the performance of the generated target three-dimensional honeycomb porous carbon candidate structure under different stress conditions is verified by calculating mechanical stability and mechanical properties;

[0046] The electronic structure of the generated candidate structure of the target three-dimensional honeycomb porous carbon is analyzed to obtain the electronic properties of the carbon structure.

[0047] In order to solve the above technical problems, the present invention also provides a carbon material database construction device, comprising:

[0048] Memory for storing computer programs;

[0049] A processor is used to implement the steps of the above-mentioned carbon material database construction method when executing the computer program.

[0050] In order to solve the above technical problem, the present invention also provides a non-volatile storage medium, on which a computer program is stored, and when the computer program is executed by a processor, the steps of the above carbon material database construction method are implemented.

[0051] In order to solve the above technical problem, the present invention also provides a computer program product, including a computer program / instruction, which implements the steps of the above carbon material database construction method when executed by a processor.

[0052] It can be seen from the above technical scheme that the present invention provides a method for constructing a carbon material database, which includes: screening out two-dimensional carbon structures that meet set conditions from a two-dimensional carbon material database; using the screened two-dimensional carbon structures to generate candidate structures of target three-dimensional honeycomb porous carbon; performing high-throughput calculations on the generated candidate structures of target three-dimensional honeycomb porous carbon; the high-throughput calculation is a calculation mode that executes multiple calculation tasks in parallel; and constructing a three-dimensional honeycomb porous carbon structure database based on the high-throughput calculation results.

[0053] The beneficial effects of the present invention are that the above-mentioned carbon material database construction method provided by the present invention utilizes the two-dimensional carbon structure screened out from the two-dimensional carbon material database to generate a large number of candidate structures of three-dimensional honeycomb porous carbon, saving the time of structural design and screening; high-throughput calculation of the candidate structure of three-dimensional honeycomb porous carbon can quickly evaluate and optimize the candidate structure to ensure that the generated structure has excellent performance; constructing a three-dimensional honeycomb porous carbon structure database based on the high-throughput calculation results can provide a systematic data resource to help the research and development of related materials. The whole process comprehensively covers the transformation from two-dimensional structure to three-dimensional structure, which not only improves the generation efficiency, but also ensures the diversity and performance of the new three-dimensional structure, and the constructed three-dimensional honeycomb porous carbon structure database is expected to promote the wide application of three-dimensional honeycomb porous carbon materials in energy, catalysis and other fields, and meet the requirements of different application scenarios for material performance.

[0054] In addition, the present invention also provides corresponding carbon material database construction equipment, non-volatile storage media and computer program products for the carbon material database construction method, which have the same or corresponding technical features as the above-mentioned carbon material database construction method and have the same effects as above. BRIEF DESCRIPTION OF THE DRAWINGS

[0055] In order to more clearly illustrate the embodiments of the present invention, the following briefly introduces the drawings required for use in the embodiments. Obviously, the drawings described below are only some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying creative work.

[0056] Figure 1 A flow chart of a method for constructing a carbon material database provided by an embodiment of the present invention;

[0057] Figure 2 A schematic diagram of using a carbon nanobelt structure obtained based on a two-dimensional carbon structure provided by an embodiment of the present invention to construct a three-dimensional porous carbon structure;

[0058] Figure 3 Schematic diagram of the structure of three types of three-dimensional honeycomb porous carbon with different hole shapes provided by the embodiments of the present invention;

[0059] Figure 4 A schematic diagram of the structure of a carbon material database construction device provided in an embodiment of the present invention;

[0060] Figure 5 A schematic diagram of the structure of a carbon material database construction device provided in an embodiment of the present invention. DETAILED DESCRIPTION

[0061] The following will be combined with the drawings in the embodiments of the present invention to clearly and completely describe the technical solutions in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0062] In order to enable those skilled in the art to better understand the solution of the present invention, the present invention is further described in detail below in conjunction with the accompanying drawings and specific implementation methods. Figure 1 A flowchart of a method for constructing a carbon material database provided by an embodiment of the present invention is shown in FIG. Figure 1 As shown, the method includes:

[0063] S101. Screen out two-dimensional carbon structures that meet set conditions from a two-dimensional carbon material database.

[0064] It should be noted that a two-dimensional carbon structure generally refers to a single-layer carbon material with a two-dimensional layered structure. Due to its unique electronic structure, mechanical properties and optical properties, this type of material has attracted much attention, among which graphene is the most well-known. A two-dimensional carbon material database is a database system that collects, organizes and stores information related to two-dimensional carbon materials. When executing step S101, the present invention can filter out two-dimensional carbon structures that meet the set conditions from a huge two-dimensional carbon material database through a data screening algorithm. The set conditions can be pre-specified and can be specifically formulated according to actual conditions, and are not limited here.

[0065] S102. Using the screened two-dimensional carbon structure, a candidate structure of a target three-dimensional honeycomb porous carbon is generated.

[0066] It should be noted that the three-dimensional honeycomb porous carbon structure is a material with high specific surface area and porous properties, which is composed of regularly arranged periodic holes similar to honeycombs. This material has been widely used in energy storage, catalyst carriers and adsorbents due to its excellent conductivity, large specific surface area and unique pore structure.

[0067] Theoretical calculations have played a key role in the study of three-dimensional honeycomb porous carbon. Computational methods such as density functional theory (DFT) can provide a deep understanding of the electronic structure, mechanical properties, and surface chemicals of the material. These theoretical calculations not only provide important guidance for experimental research, but also help predict the performance of materials under different pore structures. For example, some studies have found through calculations that three-dimensional honeycomb porous carbon has excellent hydrogen storage capacity, which is attributed to its unique pore distribution and high specific surface area. Other theoretical studies have shown that this material has broad application prospects in supercapacitors and can provide efficient charge storage and release.

[0068] Three-dimensional honeycomb porous carbon is generally synthesized from graphite by vacuum sublimation deposition. In addition to vacuum sublimation deposition, researchers have also developed a variety of methods for preparing three-dimensional porous carbon structures. Template method is one of the widely used techniques, which uses controllable template materials (such as silicon or polymer balls) to form a preset porous structure during the carbonization process. Self-assembly is another important preparation method, which forms a three-dimensional carbon structure with regular pores through the spontaneous arrangement of specific organic molecules or polymer materials. In addition, some studies have attempted to construct porous carbon materials through methods such as chemical vapor deposition (CVD) and hydrothermal synthesis. The diverse exploration of these methods not only enriches the means of material preparation, but also provides new possibilities for performance optimization.

[0069] The unique structure of three-dimensional honeycomb porous carbon materials has shown great application potential in many fields. First, in the field of energy storage, this material has become an ideal candidate for supercapacitor and lithium-ion battery electrode materials due to its high specific surface area and excellent conductivity. Secondly, as a catalyst carrier, the three-dimensional porous carbon structure can provide a large number of active sites and promote the rapid transport of reactants and products, which performs well in fuel cells and water electrolysis to produce hydrogen. In addition, the porosity of this material gives it a wide range of application prospects in the adsorption and separation of gases and liquids, especially in carbon dioxide capture and hydrogen storage. Some studies have also explored its application in the field of sensors, using its sensitive surface reactivity and good conductivity to develop highly sensitive gas and biosensors.

[0070] When executing step S102, the present invention can utilize step S101 to screen out two-dimensional carbon materials to quickly generate a large number of candidate structures of three-dimensional honeycomb porous carbon.

[0071] S103, performing high-throughput calculation on the generated candidate structure of the target three-dimensional honeycomb porous carbon; the high-throughput calculation is a calculation mode for executing multiple calculation tasks in parallel.

[0072] In practical applications, high-throughput computing (HTC) is a computing method that aims to improve computing efficiency by processing a large number of computing tasks in parallel. This method is often used in fields that need to process massive amounts of data, such as genomics, materials science, and financial modeling. The core idea of ​​high-throughput computing is to perform multiple computing tasks simultaneously in order to quickly process and analyze large amounts of data. This method relies on powerful computing resources and efficient data processing technology, and can significantly speed up computing in scientific research and engineering.

[0073] When executing step S103, the present invention can perform detailed calculations and evaluations on multiple key properties of the generated target three-dimensional honeycomb porous carbon candidate structure, such as energy stability, kinetic stability, mechanical stability, mechanical properties, and electronic structure. Through these calculations, we can screen out structures with high stability, thereby building a reliable three-dimensional honeycomb porous carbon structure database.

[0074] S104. Construct a three-dimensional honeycomb porous carbon structure database based on the high-throughput calculation results.

[0075] By executing step S103 and step S104, the present invention further constructs a three-dimensional honeycomb porous carbon structure database through high-throughput calculation. The database is expected to promote the research of three-dimensional honeycomb porous carbon materials and be widely used in fields such as energy and catalysis.

[0076] In the above-mentioned carbon material database construction method provided by the embodiment of the present invention, a large number of candidate structures of three-dimensional honeycomb porous carbon are generated by using the two-dimensional carbon structure screened out from the two-dimensional carbon material database, which saves the time of structure design and screening; high-throughput calculation is performed on the candidate structure of three-dimensional honeycomb porous carbon, which can quickly evaluate and optimize the candidate structure to ensure that the generated structure has excellent performance; and the three-dimensional honeycomb porous carbon structure database is constructed according to the high-throughput calculation results, which can provide a systematic data resource to assist the research and development of related materials. The whole process comprehensively covers the transformation from two-dimensional structure to three-dimensional structure, which not only improves the generation efficiency, but also ensures the diversity and performance of the new three-dimensional structure, and the constructed three-dimensional honeycomb porous carbon structure database is expected to promote the wide application of three-dimensional honeycomb porous carbon materials in the fields of energy, catalysis, etc., and meet the requirements of different application scenarios for material performance.

[0077] Furthermore, in a specific implementation, in the above-mentioned carbon material database construction method provided in an embodiment of the present invention, step S102 utilizes the screened two-dimensional carbon structure to generate a candidate structure of the target three-dimensional honeycomb porous carbon, which may specifically include: first, cutting the screened two-dimensional carbon structure to obtain a cut carbon nanobelt; then, splicing and combining the cut carbon nanobelts to generate a candidate structure of the target three-dimensional honeycomb porous carbon.

[0078] In practice, the present invention can use a complete set of automated procedures, using cutting and splicing algorithms, to accurately cut and reassemble the two-dimensional carbon structure screened in step S101, and finally generate the required new three-dimensional honeycomb porous carbon candidate structure. This ensures the diversity and performance of the new three-dimensional structure.

[0079] Furthermore, in a specific implementation, the above steps may include: first, determining at least one cutting direction based on the crystal translation symmetry of the screened two-dimensional carbon structure using a linear combination of lattice vectors; then, traversing the determined cutting directions to obtain periodically arranged carbon atom columns that exist in the determined cutting directions; and finally, cutting the screened two-dimensional carbon structure along the cutting directions corresponding to the periodically arranged carbon atom columns.

[0080] In implementation, for a given two-dimensional carbon structure, the present invention can determine selectable cutting directions based on its crystal translation symmetry by using a linear combination of lattice vectors. Specifically, the program can traverse the determined cutting directions to find carbon atom columns that are periodically arranged in these directions. Figure 2 A schematic diagram of using a carbon nanobelt structure obtained based on a two-dimensional carbon structure provided by an embodiment of the present invention to construct a three-dimensional porous carbon structure. Figure 2 As shown, a vertical line shows a cutting direction in which there are periodically arranged columns of carbon atoms.

[0081] It should be noted that in the process of obtaining the periodically arranged carbon atom columns existing in a certain cutting direction, the distance between two adjacent carbon atoms can be controlled within a set range. The set range can be set to 2Å to 3Å. This can meet the needs of constructing three-dimensional porous carbon materials, ensure the rationality of the structure during the cutting process, and create favorable conditions for building a stable and high-performance three-dimensional porous structure.

[0082] Furthermore, in a specific implementation, in the above-mentioned carbon material database construction method provided in an embodiment of the present invention, after determining at least one cutting direction and before cutting the screened two-dimensional carbon structure, it may also include: traversing and determining the width of the carbon nanobelt according to the determined cutting direction; the carbon atoms on both sides of the carbon nanobelt are arranged in the same direction.

[0083] Correspondingly, the selected two-dimensional carbon structure is trimmed along the trimming direction corresponding to the periodically arranged carbon atom columns, which may specifically include: trimming the selected two-dimensional carbon structure along the trimming direction corresponding to the periodically arranged carbon atom columns in combination with the determined carbon nanobelt width.

[0084] In implementation, the present invention can traverse and determine all possible carbon nanobelt widths according to all possible cutting directions through a loop program. In the process of traversal, two requirements can be noted: the first point is the uniqueness of the cutting direction: in the process of determining the carbon nanobelt, it is first necessary to clarify that for a cut carbon nanobelt, the cutting directions on both sides of the belt are parallel. This means that the arrangement direction of carbon atoms used to define the left and right boundaries of the carbon nanobelt must be the same to ensure the rationality of the generated carbon nanobelt structure. If the carbon atom columns on both sides are not parallel, the carbon nanobelt will not be able to achieve infinite extension, which will prevent it from being used as the basic unit for building a three-dimensional carbon structure. The second point is the upper limit of the width: the width of the carbon nanobelt should not be too wide in theory, and a reasonable upper limit needs to be set. This not only helps to improve the structural stability and mechanical properties of the carbon nanobelt, but also effectively reduces the consumption of computing resources in later high-throughput calculations. In short, the width upper limit is set to optimize the computing efficiency and ensure the practicality of the final structure while maintaining the functionality of the carbon nanobelt.

[0085] By comprehensively considering these factors, the present invention can generate carbon nanobelts that meet the requirements, thereby laying a solid foundation for the subsequent construction of three-dimensional carbon structures.

[0086] Furthermore, in a specific implementation, the above steps involve splicing and combining the cut carbon nanobelts to generate a candidate structure of a target three-dimensional honeycomb porous carbon, which may specifically include: first, determining the shape of the holes in the honeycomb carbon structure; and then, based on the determined shape of the holes in the honeycomb carbon structure, splicing and combining the cut carbon nanobelts to generate a candidate structure of a target three-dimensional honeycomb porous carbon.

[0087] In practice, the present invention can first determine the shape of the holes in the honeycomb carbon structure before splicing and assembling the cut carbon nanobelts. Figure 3 Schematic diagram of the structure of three kinds of three-dimensional honeycomb porous carbon with different hole shapes provided in the embodiments of the present invention. It should be noted that, Figure 3 As shown, in addition to the common hexagonal holes, the present invention also allows holes of various shapes such as octagonal, trapezoidal, square, etc. to exist in the three-dimensional porous carbon structure. After determining the hole shape in the honeycomb carbon structure, the cut carbon nanobelts can be spliced ​​and combined according to the determined hole shape in the honeycomb carbon structure to generate a candidate structure of the target three-dimensional honeycomb porous carbon.

[0088] Furthermore, in a specific implementation, the above steps may include splicing and combining the cut carbon nanobelts according to the determined pore shapes in the honeycomb carbon structure to generate a candidate structure of the target three-dimensional honeycomb porous carbon. Specifically, the steps may include: first, generating and storing a template structure formed by different pore shapes and their arrangements and combinations according to the determined pore shapes in the honeycomb carbon structure; and then, filling the cut carbon nanobelts into the template structure to generate a candidate structure of the target three-dimensional honeycomb porous carbon that meets the preset pore shape and arrangement requirements.

[0089] In practice, the present invention can first pre-generate and store template structures formed by different hole shapes and their arrangement and combination. These templates serve as the basis for constructing a three-dimensional porous carbon structure. In actual operation, the present invention fills the carbon nanobelts obtained by pre-cutting into these templates to generate a collection of carbon nanobelts that meet the preset hole shape and arrangement requirements. In this way, the present invention can not only flexibly generate honeycomb carbon structures with a variety of hole shapes, but also ensure the diversity and functionality of the final structure to meet the needs of different application scenarios.

[0090] The present invention generates a novel three-dimensional porous carbon structure from a two-dimensional carbon structure, covering the entire process from direction selection, carbon nanobelt width determination to final structure generation, thereby ensuring the diversity and stability of the three-dimensional structure.

[0091] Furthermore, in a specific implementation, in the above-mentioned carbon material database construction method provided in an embodiment of the present invention, step S103 performs high-throughput calculations on the generated candidate structure of the target three-dimensional honeycomb porous carbon, which may specifically include: first, obtaining the arrangement of hinge carbon atoms in the generated candidate structure of the target three-dimensional honeycomb porous carbon; the hinge carbon atoms are hub nodes connecting different carbon nanobelts in the generated candidate structure of the target three-dimensional honeycomb porous carbon; and then, performing high-throughput calculations on the generated candidate structure of the target three-dimensional honeycomb porous carbon according to the arrangement of hinge carbon atoms.

[0092] In practice, the present invention can calculate the arrangement of hinge carbon atoms in carbon nanobelts during high-throughput calculation of candidate structures of generated target three-dimensional honeycomb porous carbon. The so-called hinge carbon atoms refer to the hub nodes connecting different carbon nanobelts in the honeycomb three-dimensional carbon structure. According to the calculated arrangement of hinge carbon atoms, high-throughput calculation can be further performed on the candidate structures of generated target three-dimensional honeycomb porous carbon.

[0093] Furthermore, in a specific implementation, the above steps of obtaining the arrangement of hinge carbon atoms in the candidate structure of the generated target three-dimensional honeycomb porous carbon may specifically include: obtaining the positions of hinge carbon atoms in the candidate structure of the generated target three-dimensional honeycomb porous carbon according to the geometric configuration of the carbon atom columns at the edges of the carbon nanobelts and the pore shapes of the honeycomb carbon; and obtaining the arrangement of hinge carbon atoms according to the obtained positions of the hinge carbon atoms.

[0094] It should be noted that in this porous carbon structure, the carbon atoms at the hinge position tend to form a four-coordinated structure, that is, arranged in a manner similar to sp³ hybridization. In order to improve the stability of the carbon structure, the present invention can calculate the reasonable position of the hinge carbon atoms according to the geometric configuration of the carbon atom column at the edge of the carbon nanobelt and the pore shape of the honeycomb carbon during the construction process.

[0095] The specific implementation details of calculating hinge carbon atoms depend on the type of hinge carbon atoms and can be divided into the following two specific implementations:

[0096] In the first specific embodiment, during the specific implementation, the above steps obtain the position of the hinge carbon atom in the generated target three-dimensional honeycomb porous carbon candidate structure based on the geometric configuration of the carbon atom column at the edge of the carbon nanobelt and the pore shape of the honeycomb carbon, which can include: if the hinge carbon atom in the generated target three-dimensional honeycomb porous carbon candidate structure itself is a part of the carbon nanobelt, then based on the bond length and bond angle information of the carbon atoms under four coordination, calculate the coordinates of the two carbon atoms provided by other nanobelts except the current nanobelt; based on the calculated coordinates of the two carbon atoms, determine the position of the carbon nanobelt to which the two carbon atoms are to be connected, so as to obtain the position of the hinge carbon atom in the calculated target three-dimensional honeycomb porous carbon candidate structure.

[0097] In practice, when the hinge carbon atom itself is part of the carbon nanobelt, since most of the carbon atoms at the edge of the carbon nanobelt are already in a di-coordinated state, if sp³ hybridization is to be formed, other nanobelts need to provide two carbon atoms on a plane orthogonal to the nanobelt. Therefore, the position of the carbon atoms provided by other nanobelts can be calculated based on the bond length and bond angle information of the sp³ hybridized carbon atoms. Here, if the carbon atom at the edge of the nanobelt is taken as the coordinate origin (0,0,0), assuming that the sp³ hybridized carbon-carbon bond length is l, the bond angle is θ, and the plane orthogonal to the nanobelt is the xz plane, the coordinates of the remaining two carbon atoms are: carbon atom 1 (lcos(θ / 2), 0, lsin(θ / 2)), carbon atom 2 (lcos(θ / 2), 0, -lsin(θ / 2)). The position of the carbon nanobelt to be connected is then determined based on the coordinates of these two carbon atoms.

[0098] In the second specific embodiment, during the specific implementation, the positions of hinge carbon atoms in the candidate structure of the target three-dimensional honeycomb porous carbon are calculated based on the geometric configuration of the carbon atom column at the edge of the carbon nanobelt and the pore shape of the honeycomb carbon in the above steps, which may include: if the hinge carbon atoms in the candidate structure of the target three-dimensional honeycomb porous carbon itself do not belong to the carbon nanobelt, then the hinge carbon atoms are determined to appear in pairs to form atomic pairs, and the spacing between the atomic pairs is the carbon-carbon bond length under four-coordination; in the plane orthogonal to the atomic pair, a target plane is obtained; the target plane satisfies that each plane contains three carbon nanobelt edge carbon atoms arranged in an equilateral triangle, and the two planes are mirror-arranged relative to the center of the atomic pair and the plane itself does not intersect with the carbon-carbon bond formed by the atomic pair; according to the target plane, the positions of hinge carbon atoms in the candidate structure of the target three-dimensional honeycomb porous carbon are obtained.

[0099] In practice, when the hinge carbon atoms themselves do not belong to the carbon nanoribbon, the hinge carbon atoms generally appear in pairs, and the interatomic distance between them is sp 3 Hybridized carbon-carbon bond length. In the plane orthogonal to the atom pair, two planes that meet the following conditions are found: the first condition is that each plane contains three carbon nanobelt edge carbon atoms arranged in an equilateral triangle; the second condition is that the two planes are mirror-arranged relative to the center of the atom pair and the plane itself does not intersect with the carbon-carbon bond formed by the atom pair (located outside the atom pair). In this way, the assembled three-dimensional porous carbon is determined.

[0100] It should be added that in the above two specific embodiments, after the structure is assembled, the rationality of the structure can be tested to determine whether each carbon atom in the structure is in sp 2 or sp 3 Hybridization. This process not only takes into account the edge structure of the carbon nanobelts, but also combines the target pore shape to ensure that the hinge carbon atoms can connect the individual carbon nanobelts in the most stable way, thereby enhancing the mechanical properties and stability of the entire three-dimensional porous carbon structure. By accurately calculating and rationally arranging the positions of the hinge carbon atoms, the present invention can effectively improve the overall stability of the three-dimensional honeycomb carbon structure and ensure the reliability of the program in practical applications.

[0101] Furthermore, in the specific implementation, the above steps perform high-throughput calculations on the candidate structures of the generated target three-dimensional honeycomb porous carbon according to the arrangement of hinge carbon atoms, which may specifically include: performing energy stability calculation and analysis on the candidate structures of the generated target three-dimensional honeycomb porous carbon according to the arrangement of hinge carbon atoms; using first-principles molecular dynamics to test the stability of the candidate structures of the generated target three-dimensional honeycomb porous carbon under thermodynamic conditions at room temperature; and calculating the phonon spectrum to verify the dynamic stability of the candidate structures of the generated target three-dimensional honeycomb porous carbon.

[0102] In practice, the present invention can firstly perform energy stability calculation analysis on each generated three-dimensional porous carbon structure; secondly, the stability under thermodynamic conditions at room temperature (300K) can be tested by first-principles molecular dynamics. Subsequently, the dynamic stability of the structure is verified by calculating its phonon spectrum, and the behavior of these structures under disturbance is evaluated.

[0103] Furthermore, in specific implementation, the above steps may perform high-throughput calculations on the generated target three-dimensional honeycomb porous carbon candidate structures according to the arrangement of hinge carbon atoms, and may also include: verifying the performance of the generated target three-dimensional honeycomb porous carbon candidate structures under different stress conditions by calculating mechanical stability and mechanical properties according to the arrangement of hinge carbon atoms; performing electronic structure analysis on the generated target three-dimensional honeycomb porous carbon candidate structures to obtain the electronic properties of the carbon structure.

[0104] In practice, the present invention can further verify the performance of the structure under different stress conditions by calculating mechanical stability and mechanical properties, including important parameters such as Young's modulus and Poisson's ratio. Finally, the analysis of the electronic structure will reveal the conductivity and other electronic properties of these carbon structures, helping to determine their potential application value in different fields.

[0105] Through a series of high-throughput calculations and screening, the present invention can eventually establish a database containing a variety of stable three-dimensional honeycomb porous carbon structures, providing rich basic data and references for subsequent research and applications.

[0106] In the above embodiments, the carbon material database construction method is described in detail, and the present invention also provides embodiments corresponding to the carbon material database construction device and the carbon material database construction equipment. It should be noted that the present invention describes the embodiments of the device part from two perspectives, one is based on the functional module perspective, and the other is based on the hardware perspective.

[0107] Figure 4 A schematic diagram of the structure of a carbon material database construction device provided in an embodiment of the present invention. Based on the perspective of functional modules, the device comprises:

[0108] A two-dimensional screening module 10 is used to screen out two-dimensional carbon structures that meet set conditions from a two-dimensional carbon material database;

[0109] A three-dimensional generation module 11 is used to generate a candidate structure of a target three-dimensional honeycomb porous carbon by using the screened two-dimensional carbon structure;

[0110] A high-throughput calculation module 12 is used to perform high-throughput calculation on the generated candidate structure of the target three-dimensional honeycomb porous carbon; the high-throughput calculation is a calculation mode for executing multiple calculation tasks in parallel;

[0111] The database construction module 13 is used to construct a three-dimensional honeycomb porous carbon structure database according to the high-throughput calculation results.

[0112] In the above-mentioned carbon material database construction device provided in the embodiment of the present invention, through the interaction of the above-mentioned four modules, a large number of candidate structures of three-dimensional honeycomb porous carbon can be generated by using the two-dimensional carbon structure screened out in the two-dimensional carbon material database, saving the time of structural design and screening; high-throughput calculations are performed on the candidate structures of three-dimensional honeycomb porous carbon, and the candidate structures are quickly evaluated and optimized to ensure that the generated structures have excellent performance; a three-dimensional honeycomb porous carbon structure database is constructed based on the high-throughput calculation results to provide a systematic data resource to help the research and development of related materials. This comprehensively covers the transformation from two-dimensional structure to three-dimensional structure, which not only improves the generation efficiency, but also ensures the diversity and performance of the new three-dimensional structure, and the constructed three-dimensional honeycomb porous carbon structure database is expected to promote the wide application of three-dimensional honeycomb porous carbon materials in the fields of energy, catalysis, etc., and meet the requirements of different application scenarios for material performance.

[0113] Since the embodiments of the device part correspond to the embodiments of the method part, the embodiments of the device part refer to the description of the embodiments of the method part, which will not be described here. And it has the same beneficial effects as the above-mentioned carbon material database construction method.

[0114] Furthermore, in a specific implementation, in the above-mentioned carbon material database construction device provided in an embodiment of the present invention, the three-dimensional generation module 11 can be specifically used to cut the screened two-dimensional carbon structure to obtain the cut carbon nanobelts; and to splice and combine the cut carbon nanobelts to generate a candidate structure of the target three-dimensional honeycomb porous carbon.

[0115] In practice, the present invention can determine at least one cutting direction based on the crystal translation symmetry of the two-dimensional carbon structure selected from the two-dimensional carbon material database by using the linear combination of lattice vectors; traverse the determined cutting direction to obtain the periodically arranged carbon atom columns existing in the determined cutting direction; traverse and determine the width of the carbon nanobelt according to the determined cutting direction; cut the selected two-dimensional carbon structure along the cutting direction corresponding to the periodically arranged carbon atom columns in combination with the determined carbon nanobelt width to obtain the cut carbon nanobelt. The present invention can also determine the shape of the holes in the honeycomb carbon structure; according to the determined shape of the holes in the honeycomb carbon structure, the cut carbon nanobelts are spliced ​​and combined to generate a candidate structure of the target three-dimensional honeycomb porous carbon.

[0116] The present invention allows the formation of a variety of hole shapes (such as hexagons, octagons, trapezoids, squares, etc.) in a three-dimensional porous carbon structure. By pre-generating and storing a variety of hole shapes and their arrangement and combination templates, combined with the filling technology of carbon nanobelts, a porous structure design that meets the preset requirements can be achieved.

[0117] Furthermore, in specific implementation, in the above-mentioned carbon material database construction device provided in the embodiment of the present invention, the high-throughput calculation module 12 can be specifically used to obtain the arrangement of hinge carbon atoms in the generated candidate structure of the target three-dimensional honeycomb porous carbon; the hinge carbon atoms are the hub nodes connecting different carbon nanobelts in the generated candidate structure of the target three-dimensional honeycomb porous carbon; according to the arrangement of hinge carbon atoms, the candidate structure of the generated target three-dimensional honeycomb porous carbon is subjected to high-throughput calculation.

[0118] It should be noted that in a porous carbon structure, the arrangement of hinge carbon atoms is crucial to the stability of the structure. The present invention can accurately calculate the position of hinge carbon atoms to ensure their optimal arrangement under four-coordination (similar to sp³ hybridization), thereby improving the mechanical properties and stability of the entire structure.

[0119] Furthermore, in a specific implementation, in the above-mentioned carbon material database construction device provided by an embodiment of the present invention, the high-throughput computing module 12 can also be specifically used for calculating the coordinates of two carbon atoms provided by other nanobelts except the current nanobelt according to the bond length and bond angle information of the carbon atoms under four-coordination if the hinge carbon atom in the generated target three-dimensional honeycomb porous carbon candidate structure itself is a part of the carbon nanobelt; determining the position of the carbon nanobelt to which the two carbon atoms are to be connected according to the calculated coordinates of the two carbon atoms, so as to obtain the position of the hinge carbon atom in the calculated target three-dimensional honeycomb porous carbon candidate structure; The method can also be used to determine that the hinge carbon atoms appear in pairs to form atomic pairs, and the distance between the atomic pairs is the carbon-carbon bond length under four-coordination if the hinge carbon atoms in the generated candidate structure of the target three-dimensional honeycomb porous carbon do not belong to the carbon nanobelt themselves; in the plane orthogonal to the atomic pair, obtain the target plane; the target plane satisfies that each plane contains three carbon nanobelt edge carbon atoms arranged in an equilateral triangle, and the two planes are mirror-arranged relative to the center of the atomic pair and the plane itself does not intersect with the carbon-carbon bond formed by the atomic pair; according to the target plane, the position of the hinge carbon atoms in the candidate structure of the target three-dimensional honeycomb porous carbon generated by calculation is obtained.

[0120] In practice, the present invention uses high-throughput calculations to comprehensively evaluate the generated three-dimensional porous carbon structure, including energy stability, kinetic stability, mechanical properties, and electronic structure. Through these calculations, the most stable structure with excellent performance can be screened out, and a three-dimensional honeycomb porous carbon structure database can be established.

[0121] Figure 5 This is a schematic diagram of the structure of the carbon material database construction device provided in an embodiment of the present invention. This embodiment is based on the hardware perspective, such as Figure 5 As shown, the carbon material database construction equipment includes:

[0122] A memory 20, used for storing computer programs;

[0123] The processor 21 is used to implement the steps of the carbon material database construction method mentioned in the above embodiment when executing the computer program.

[0124] Among them, the processor 21 may include one or more processing cores, such as a 4-core processor, an 8-core processor, etc. The processor 21 can be implemented in at least one hardware form of a digital signal processor (DSP), a field-programmable gate array (FPGA), and a programmable logic array (PLA). The processor 21 may also include a main processor and a coprocessor. The main processor is a processor for processing data in the awake state, also known as a CPU; the coprocessor is a low-power processor for processing data in the standby state. In some embodiments, the processor 21 may be integrated with a graphics processing unit (GPU), which is responsible for rendering and drawing the content to be displayed on the display screen. In some embodiments, the processor 21 may also include an artificial intelligence (AI) processor, which is used to process computing operations related to machine learning.

[0125] The memory 20 may include one or more non-volatile storage media, which may be non-transitory. The memory 20 may also include a high-speed random access memory, and a non-volatile memory, such as one or more disk storage devices, flash memory storage devices. In this embodiment, the memory 20 is at least used to store the following computer program 201, wherein, after the computer program is loaded and executed by the processor 21, it can implement the relevant steps of the carbon material database construction method disclosed in any of the aforementioned embodiments. In addition, the resources stored in the memory 20 may also include an operating system 202 and data 203, etc., and the storage method may be temporary storage or permanent storage. Among them, the operating system 202 may include Windows, Unix, Linux, etc. Data 203 may include but is not limited to the data involved in the above-mentioned carbon material database construction method, etc.

[0126] In some embodiments, the carbon material database construction device may further include a display screen 22, an input and output interface 23, a communication interface 24, a power supply 25, and a communication bus 26. Those skilled in the art will appreciate that Figure 5 The structure shown in the figure does not constitute a limitation on the carbon material database construction device, and may include more or fewer components than shown in the figure. The carbon material database construction device provided by the embodiment of the present invention includes a memory and a processor. When the processor executes the program stored in the memory, it can implement the following method: a carbon material database construction method, with the same effect as above.

[0127] Finally, the present invention also provides an embodiment corresponding to a non-volatile storage medium. The non-volatile storage medium stores a computer program, and when the computer program is executed by a processor, the steps recorded in the above method embodiment are implemented.

[0128] It is understandable that if the method in the above embodiment is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of the present invention is essentially or the part that contributes to the prior art or all or part of the technical solution can be embodied in the form of a software product. The computer software product is stored in a storage medium and executes all or part of the steps of the method described in each embodiment of the present invention. The aforementioned storage medium includes: U disk, mobile hard disk, read-only memory (ROM), random access memory (RAM), magnetic disk or optical disk and other media that can store program code. The non-volatile storage medium provided by the present invention can realize the above-mentioned carbon material database construction method, and the effect is the same as above.

[0129] Finally, the present invention also provides an embodiment corresponding to a computer program product. The computer program product includes a computer program / instruction, and when the computer program / instruction is executed by a processor, the steps described in the above-mentioned carbon material database construction method embodiment are implemented. The computer program product provided by the present invention can implement the above-mentioned carbon material database construction method, and the effect is the same as above.

[0130] It should also be noted that, in this specification, relational terms such as first and second, etc. are only used to distinguish one entity or operation from another entity or operation, and do not necessarily require or imply any such actual relationship or order between these entities or operations. Moreover, the terms "comprise", "include" or any other variants thereof are intended to cover non-exclusive inclusion, so that a process, method, article or device including a series of elements includes not only those elements, but also other elements not explicitly listed, or also includes elements inherent to such process, method, article or device. In the absence of further restrictions, an element defined by the statement "comprises a ..." does not exclude the presence of other identical elements in the process, method, article or device including the element.

[0131] The above is a detailed introduction to the carbon material database construction method, device, medium and computer program product provided by the present invention. The various embodiments in the specification are described in a progressive manner, and each embodiment focuses on the differences from other embodiments. The same and similar parts between the embodiments can be referenced to each other. For the device disclosed in the embodiment, since it corresponds to the method disclosed in the embodiment, the description is relatively simple, and the relevant parts can be referred to the method part description. It should be pointed out that for ordinary technicians in this technical field, without departing from the principle of the present invention, the present invention can also be improved and modified in a number of ways, and these improvements and modifications also fall within the scope of protection of the present invention.

Claims

1. A method for constructing a carbon material database, characterized in that: include: Screen out two-dimensional carbon structures that meet set conditions from a two-dimensional carbon material database; Using the screened two-dimensional carbon structure, a candidate structure of a target three-dimensional honeycomb porous carbon is generated; According to the geometric configuration of the carbon atom column at the edge of the carbon nanobelt and the hole shape of the honeycomb carbon, the position of the hinge carbon atom in the candidate structure of the generated target three-dimensional honeycomb porous carbon is obtained; The hinge carbon atom is a hub node connecting different carbon nanobelts in the generated candidate structure of the target three-dimensional honeycomb porous carbon; if the hinge carbon atom in the generated candidate structure of the target three-dimensional honeycomb porous carbon itself is a part of the carbon nanobelt, then the coordinates of the two carbon atoms provided by the other nanobelts except the current nanobelt are calculated according to the bond length and bond angle information of the carbon atoms under four-coordination; when the edge carbon atom of the current nanobelt is the coordinate origin (0,0,0), the sp³ hybridized carbon-carbon bond length is l, the bond angle is θ, and the plane orthogonal to the current nanobelt is the xz plane, the coordinates of the two carbon atoms provided by the other nanobelts except the current nanobelt are: carbon atom 1 (lcos(θ / 2), 0, lsin(θ / 2)), carbon atom 2 (lcos(θ / 2), 0, -lsin(θ / 2)); According to the calculated coordinates of the two carbon atoms, the position of the carbon nanobelt to which the two carbon atoms are to be connected is determined to obtain the position of the hinge carbon atom in the candidate structure of the target three-dimensional honeycomb porous carbon generated by calculation; if the hinge carbon atom in the candidate structure of the target three-dimensional honeycomb porous carbon generated by calculation does not belong to the carbon nanobelt itself, the hinge carbon atoms are determined to appear in pairs to form an atom pair, and the distance between the atom pairs is the carbon-carbon bond length under four-coordination; in a plane orthogonal to the atom pair, a target plane is obtained; the target plane satisfies that each plane contains three carbon nanobelt edge carbon atoms arranged in an equilateral triangle, and the two planes are mirror-arranged relative to the center of the atom pair and the plane itself does not intersect with the carbon-carbon bond formed by the atom pair; according to the target plane, the position of the hinge carbon atom in the candidate structure of the target three-dimensional honeycomb porous carbon generated by calculation is obtained; According to the obtained positions of the hinge carbon atoms, the arrangement of the hinge carbon atoms is obtained; According to the arrangement of hinge carbon atoms, high-throughput calculation is performed on the candidate structure of the generated target three-dimensional honeycomb porous carbon; the high-throughput calculation is a calculation mode for executing multiple calculation tasks in parallel; A three-dimensional honeycomb porous carbon structure database is constructed based on the high-throughput calculation results.

2. The method for constructing a carbon material database according to claim 1, characterized in that: Using the screened two-dimensional carbon structure, candidate structures of the target three-dimensional honeycomb porous carbon are generated, including: cutting the selected two-dimensional carbon structure to obtain a cut carbon nanobelt; The cut carbon nanobelts are spliced ​​and combined to generate candidate structures of the target three-dimensional honeycomb porous carbon.

3. The method for constructing a carbon material database according to claim 2, characterized in that: The screened two-dimensional carbon structure is tailored, including: According to the crystal translation symmetry of the screened two-dimensional carbon structure, at least one cutting direction is determined by using a linear combination of lattice vectors; Traversing the determined cutting direction, and obtaining the periodically arranged carbon atom columns existing in the determined cutting direction; The screened two-dimensional carbon structure is trimmed along the trimming direction corresponding to the periodically arranged carbon atom columns.

4. The method for constructing a carbon material database according to claim 3, characterized in that: After determining at least one cutting direction and before cutting the screened two-dimensional carbon structure, the method further includes: According to the determined cutting direction, the width of the carbon nanobelt is traversed and determined; the carbon atoms at the boundaries on both sides of the carbon nanobelt are arranged in the same direction; The selected two-dimensional carbon structure is trimmed along the trimming direction corresponding to the periodically arranged carbon atom columns, including: The screened two-dimensional carbon structure is trimmed along the trimming direction corresponding to the periodically arranged carbon atom columns and combined with the determined carbon nanobelt width.

5. The method for constructing a carbon material database according to claim 4, characterized in that: The cut carbon nanobelts are spliced ​​and combined to generate candidate structures of the target three-dimensional honeycomb porous carbon, including: Determine the shape of the pores in the honeycomb carbon structure; According to the determined pore shapes in the honeycomb carbon structure, the cut carbon nanobelts are spliced ​​and combined to generate a candidate structure of the target three-dimensional honeycomb porous carbon.

6. The method for constructing a carbon material database according to claim 5, characterized in that: According to the determined hole shape in the honeycomb carbon structure, the cut carbon nanobelts are spliced ​​and combined to generate a candidate structure of the target three-dimensional honeycomb porous carbon, including: According to the determined hole shapes in the honeycomb carbon structure, a template structure formed by different hole shapes and their arrangement and combination is generated and stored; The cut carbon nanobelts are filled into the template structure to generate a candidate structure of a target three-dimensional honeycomb porous carbon that meets the preset pore shape and arrangement requirements.

7. The method for constructing a carbon material database according to claim 2, characterized in that: According to the arrangement of hinge carbon atoms, high-throughput calculations are performed on the candidate structures of the generated target three-dimensional honeycomb porous carbon, including: According to the arrangement of hinge carbon atoms, the energy stability calculation and analysis of the candidate structures of the generated target three-dimensional honeycomb porous carbon are carried out; The first-principles molecular dynamics method was used to test the stability of the candidate structures of the generated target three-dimensional honeycomb porous carbon under room temperature thermodynamic conditions. The calculated phonon spectrum verifies the dynamic stability of the generated target three-dimensional honeycomb porous carbon candidate structure.

8. The method for constructing a carbon material database according to claim 7, characterized in that: According to the arrangement of hinge carbon atoms, high-throughput calculations are performed on the candidate structures of the generated target three-dimensional honeycomb porous carbon, including: According to the arrangement of hinge carbon atoms, the performance of the generated target three-dimensional honeycomb porous carbon candidate structure under different stress conditions is verified by calculating mechanical stability and mechanical properties; The electronic structure of the generated candidate structure of the target three-dimensional honeycomb porous carbon is analyzed to obtain the electronic properties of the carbon structure.

9. A carbon material database construction device, characterized in that: include: Memory for storing computer programs; A processor, configured to implement the steps of the method for constructing a carbon material database as claimed in any one of claims 1 to 8 when executing the computer program.

10. A non-volatile storage medium, characterized in that: The non-volatile storage medium stores a computer program, and when the computer program is executed by a processor, the steps of the method for constructing a carbon material database according to any one of claims 1 to 8 are implemented.

11. A computer program product comprising a computer program / instructions, characterized in that When the computer program / instructions are executed by a processor, the steps of the method for constructing a carbon material database according to any one of claims 1 to 8 are implemented.

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