Electrochemical surface phase diagram calculation method and system

Abstract

The present invention discloses a method and system for calculating an electrochemical surface phase diagram, which includes S1, obtaining a surface structure model of a material and extracting position information of each atom in the surface structure model; S2, constructing a de Broglie triangle based on the position information of each atom to obtain a triangle set; S3, placing a current adsorbed molecule at the center point, edge midpoint and vertex of each triangle in the triangle set to obtain an adsorption structure, wherein the distance between adsorbed molecules in each adsorption structure is greater than a set threshold and there is only one adsorbed molecule at any position; S4, optimizing a batch of adsorption structures using quantum chemistry software, and determining the most stable molecular configuration of the molecule after adsorption from the optimized adsorption structure; S5, repeating steps S1 to S4 for the next adsorbed molecule until the surface coverage meets the set conditions, and determining the surface phase diagram; the method solves the problem of complicated steps and large amount of operations in calculating the surface phase diagram using the quantum chemistry calculation method.

Description

Technical Field

[0001] The present invention relates to the field of electrochemical technology, and in particular to a method and system for calculating an electrochemical surface phase diagram. Background Art

[0002] my country's carbon neutrality and carbon peak policies emphasize the importance of recycling air or treating industrial CO2 emissions. Using electrochemical methods to process CO2 into other usable resources or capture and store it is becoming increasingly important. During electrochemical reactions, the interactions between various species and the surface are very complex and difficult to characterize. Surface phase diagrams, derived from theoretical calculations, have become a reasonable means of gaining insight into and understanding the distribution of surface adsorbates under electrochemical conditions. A surface phase diagram (SPD) is a graphical representation used to describe the interactions and relative stabilities of various chemical species (such as molecules, atoms, and ions) on a material's surface. It can help us understand the phase transitions and stability of a material's surface under different conditions. A surface phase diagram is typically a two-dimensional graph, with the vertical axis representing the Gibbs free energy of the adsorbed species and the horizontal axis representing different voltages. In this two-dimensional graph, the relative stabilities of various chemical species can be represented by colors or curves. For example, when a chemical species is stable at a certain coverage, it is generally located at a lower energy position in the phase diagram. By identifying the lower-energy configuration or phase through a surface phase diagram, the most stable configuration can be found, thereby determining the coverage of adsorbed species on the material surface under electrochemical voltage. By studying surface phase diagrams, phase transitions and chemical reactions on the material surface under different conditions can be predicted, thus guiding the design and preparation of materials.

[0003] Surface phase diagrams can generally be calculated using quantum chemical calculations. However, due to the complexity of quantum chemical calculations, manually searching for different adsorption sites and combinations on the surface to determine the lowest-energy molecular configuration or arrangement is time-consuming, cumbersome, and prone to errors. This is especially true on alloy or complex oxide surfaces, where numerous independent adsorption sites exist. Manually building models to account for each and every one of these sites is difficult and challenging. Furthermore, the sheer number of possible adsorption sites requires submitting quantum chemical calculations sequentially and waiting for results, a complex and labor-intensive process.

[0004] In the related art, the method for obtaining a material phase diagram proposed in the patent application document with publication number CN112800609A uses first-principles calculation methods combined with simulation or approximate algorithms to calculate the Gibbs free energy of the material at different temperatures and pressures; generates an initial phase diagram of the material based on the parameters of the Gibbs free energy of the material at different temperatures and pressures; and selects data from at least one experimental point to modify the initial phase diagram. This solution uses a quasi-static stochastic SQS method to simulate the influence of magnetism on material energy and sets a penalty function to accelerate the phase diagram calculation. The obtained phase diagram is for the bulk material and does not consider the interaction between the material and the solution or molecules in the electrochemical environment. Summary of the Invention

[0005] The technical problem to be solved by the present invention is how to improve the efficiency of electrochemical surface phase diagram calculation.

[0006] The present invention solves the above technical problems through the following technical means:

[0007] In a first aspect, the present invention provides a method for calculating an electrochemical surface phase diagram, the method comprising:

[0008] S1. Obtaining a surface structure model of a material and extracting position information of each atom in the surface structure model;

[0009] S2. Construct a de Broglie triangle based on the position information of each atom to obtain a triangle set;

[0010] S3, placing the current adsorbed molecule at the center point, edge midpoint, and vertex of each triangle in the triangle set to obtain an adsorption structure, wherein the distance between adsorbed molecules in each adsorption structure is greater than a set threshold and there is only one adsorbed molecule at any position;

[0011] S4. Optimizing the adsorption structure of the batch using quantum chemistry software, and determining the most stable molecular configuration after molecular adsorption from the optimized adsorption structure;

[0012] S5. Repeat steps S1 to S4 for the next adsorbed molecule until the surface coverage meets the set conditions, and then determine the surface phase diagram.

[0013] Furthermore, the extracting the position information of each atom in the surface structure model includes:

[0014] The Atoms method of the Python ase package was used to extract the position information of each atom in the surface structure model.

[0015] Furthermore, the de Broglie triangle is constructed based on the position information of each atom to obtain a triangle set, including:

[0016] constructing a point set based on the position information of each atom;

[0017] The point set is processed using the de Broglie triangulation method, and a triangle is formed by three nearest neighbor points, and each line segment does not intersect, thereby constructing the triangle set;

[0018] The triangles in the triangle set do not overlap, and any triangle satisfies the requirement that the circumscribed circle of the triangle does not contain any other points.

[0019] Furthermore, the adsorption molecules are placed at the center point, side midpoint and vertex of each triangle in the triangle set to obtain the adsorption structure, including:

[0020] The midpoints of the three sides of the triangle are used as bridge adsorption sites, the center point of the triangle is used as the hole adsorption site, and the vertex of the triangle is used as the top adsorption site. The adsorbed molecules are placed at the center point, side midpoint and vertex of each triangle in the triangle set to obtain the adsorption structure.

[0021] Furthermore, when at least two adsorbed molecules are added, after placing the adsorbed molecules at the center point, side midpoint, and vertex of each triangle in the triangle set to obtain the adsorption structure, the method further includes:

[0022] placing geometric position information of at least two adsorbed molecules in a first list;

[0023] The np.unique method of Python is used to exclude repeated geometric position information in the list.

[0024] Furthermore, when at least two adsorbed molecules are added, after placing the adsorbed molecules at the center point, side midpoint, and vertex of each triangle in the triangle set to obtain the adsorption structure, the method further includes:

[0025] Calculate the distance between two adsorbed molecules in an adsorption structure;

[0026] When the distance between two adsorbed molecules is less than the set threshold, the adsorbed structure is deleted.

[0027] Furthermore, the use of quantum chemistry software to optimize the adsorption structure of a batch of molecules and determining the most stable molecular configuration after molecular adsorption from the optimized adsorption structure includes:

[0028] Storing the adsorption structures in a folder, and importing the adsorption structures in the folder into the quantum chemistry software in batches for optimization;

[0029] When an optimization end marker character is identified, outputting the position and energy of the adsorption structure to a second list;

[0030] The energies of the adsorption structures are compared, and the position of the adsorption structure with the lowest energy is taken as the most stable molecular configuration.

[0031] Furthermore, the quantum chemistry software adopts VASP quantum chemistry software, and the optimization end identifier character is the reached required accuracy field captured in the OUTCAR file.

[0032] In a second aspect, the present invention provides an electrochemical surface phase diagram calculation system, the system comprising:

[0033] An acquisition module, used to acquire a surface structure model of a material and extract position information of each atom in the surface structure model;

[0034] A triangle set construction module is used to construct a de Broglie triangle based on the position information of each atom to obtain a triangle set;

[0035] An adsorption structure construction module is used to place the current adsorbed molecule at the center point, edge midpoint and vertex of each triangle in the triangle set to obtain an adsorption structure;

[0036] an optimization module for optimizing the adsorption structure of the batch using quantum chemistry software and determining the most stable molecular configuration after molecular adsorption from the optimized adsorption structure;

[0037] The determination module is used to repeatedly execute the acquisition module action for the next adsorbed molecule until the surface coverage meets the set conditions, thereby determining the surface phase diagram.

[0038] In a third aspect, the present invention provides a computer-readable storage medium having a computer program stored thereon. When the computer program is executed by a processor, the electrochemical surface phase diagram calculation method as described above is implemented.

[0039] The advantages of the present invention are:

[0040] (1) The present invention constructs a de Broglie triangle based on the position information of each atom in the surface structure model to obtain a triangle set, places the current adsorbed molecule at the center point, side midpoint and vertex of each triangle in the triangle set, obtains the adsorption structure, uses quantum chemistry software to optimize the batch adsorption structure, and determines the most stable molecular configuration after the molecule adsorption from the optimized adsorption structure. The present invention can obtain non-repeated arrangements and combinations of adsorbed molecules at different sites on the surface through automatic arrangement, so that they can be input into quantum chemistry calculation software for calculation in batches, obtain the lowest energy molecular configuration from the calculated file and repeat the above process to draw the surface phase diagram, reduce the amount of calculation by quantum chemistry means, solve the problem of complicated steps and large amount of operation in calculating the surface phase diagram using quantum chemistry calculation method, greatly improve the efficiency of surface phase diagram calculation, and the method is simple and easy to master. At the same time, it has important significance for practical industrial applications, and can provide a thermodynamic phase diagram of surface species under different voltages for experimental or production personnel to guide the production process. The calculated surface phase diagram can help understand what adsorbate dominates the stable electrode surface under different voltages, thereby designing catalysts or designing appropriate voltages in the production process to improve the selectivity or yield of products.

[0041] (2) Considering the case of adsorption of one or several molecules, when performing molecular arrangement of other possible adsorption positions, some adsorption positions will be considered repeatedly. The present invention uses Python's np.unique method to exclude repeated adsorption geometric position information. After deduplication, the calculation amount of subsequent quantum chemistry software can be reduced, thereby saving calculation costs.

[0042] (3) When the distance between two adsorbed molecules in a certain adsorption structure is less than a set threshold, the present invention deletes the adsorption structure to retain only the configuration with a larger molecular distance, thereby ensuring that a surface adsorption structure is obtained in which a certain distance between molecules is guaranteed and which is non-repetitive.

[0043] Additional aspects and advantages of the present invention will be set forth in part in the description which follows and, in part, will be obvious from the description which follows, or may be learned through practice of the present invention. BRIEF DESCRIPTION OF THE DRAWINGS

[0044] Figure 1 1 is a flow chart of a method for calculating an electrochemical surface phase diagram according to an embodiment of the present invention;

[0045] Figure 2 This is a principle block diagram of the electrochemical surface phase diagram calculation method proposed in an embodiment of the present invention;

[0046] Figure 3 is a schematic diagram of a complex surface composed of Cu atoms in the present invention;

[0047] Figure 4The present invention obtains Figure 3 Schematic diagram of the adsorption sites on the complex surface shown;

[0048] Figure 5 is the surface phase diagram of a certain Cu calculated in the present invention;

[0049] Figure 6 It is a schematic structural diagram of an electrochemical surface phase diagram calculation system proposed in an embodiment of the present invention. DETAILED DESCRIPTION

[0050] To make the objectives, technical solutions, and advantages of the embodiments of the present invention more clear, the technical solutions in the embodiments of the present invention will be clearly and completely described below in conjunction with 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. All other embodiments obtained by ordinary technicians in this field based on the embodiments of the present invention without making any creative efforts shall fall within the scope of protection of the present invention.

[0051] like Figure 1 As shown, the first embodiment of the present invention provides a method for calculating an electrochemical surface phase diagram, the method comprising the following steps:

[0052] S1. Obtaining a surface structure model of a material and extracting position information of each atom in the surface structure model;

[0053] It should be noted that based on the structure of the molecules or materials being studied, a reasonable surface structure model can be constructed using chemical modeling software.

[0054] S2. Construct a de Broglie triangle based on the position information of each atom to obtain a triangle set;

[0055] S3, placing the current adsorbed molecule at the center point, edge midpoint, and vertex of each triangle in the triangle set to obtain an adsorption structure, wherein the distance between adsorbed molecules in each adsorption structure is greater than a set threshold and there is only one adsorbed molecule at any position;

[0056] It should be noted that, taking the complex surface composed of Cu atoms as an example, the adsorbed molecules can be any molecules set by the user.

[0057] S4. Optimizing the adsorption structure of the batch using quantum chemistry software, and determining the most stable molecular configuration after molecular adsorption from the optimized adsorption structure;

[0058] S5. Repeat steps S1 to S4 for the next adsorbed molecule until the surface coverage meets the set conditions, and then determine the surface phase diagram.

[0059] This embodiment can obtain non-repetitive arrangements and combinations of molecules adsorbed at different sites on the surface through automatic arrangement, which can then be input into quantum chemical calculation software for calculation in batches. The lowest energy molecular configuration is obtained from the calculated file and the above process is repeated to draw the surface phase diagram. This solves the problem of complicated steps and large amount of operations in calculating surface phase diagrams using quantum chemical calculation methods, and is simple and easy to master.

[0060] In one embodiment, in step S1, extracting the position information of each atom in the surface structure model specifically includes:

[0061] The Atoms method of the Python ase package was used to extract the position information of each atom in the surface structure model.

[0062] It should be noted that, in this embodiment, a function may be defined for selecting atoms of the surface structure model, and the geometric positions of the surface atoms may be obtained using the Atoms method in the existing ase software package.

[0063] In one embodiment, step S2: constructing a de Broglie triangle based on the position information of each atom to obtain a triangle set specifically includes the following steps:

[0064] S21, constructing a point set based on the position information of each atom;

[0065] S22. Processing the point set using the de Broglie triangulation method to form a triangle with three nearest neighbor points, with all line segments not intersecting, to construct the triangle set;

[0066] The triangles in the triangle set do not overlap, and any triangle satisfies the requirement that the circumscribed circle of the triangle does not contain any other points.

[0067] It should be noted that this embodiment uses the Delaunay method of the scipy package to Delaunay the surface atoms in the point set to obtain a series of non-overlapping and non-intersecting triangles.

[0068] In one embodiment, the step S3 of placing the adsorbed molecules at the center point, side midpoint, and vertex of each triangle in the triangle set to obtain an adsorption structure specifically includes:

[0069] The midpoints of the three sides of the triangle are used as bridge adsorption sites, the center point of the triangle is used as the hole adsorption site, and the vertex of the triangle is used as the top adsorption site. The adsorbed molecules are placed at the center point, side midpoint and vertex of each triangle in the triangle set to obtain the adsorption structure.

[0070] In one embodiment, if Figure 2As shown, when at least two adsorbed molecules are added, after step S3: placing the adsorbed molecules at the center point, edge midpoint, and vertex of each triangle in the triangle set to obtain an adsorption structure, the method further includes:

[0071] placing geometric position information of at least two adsorbed molecules in a first list;

[0072] The np.unique method of Python is used to exclude repeated geometric position information in the list.

[0073] It should be noted that when considering the adsorption of one or several molecules, some adsorption positions will be considered repeatedly when performing molecular arrangement of other possible adsorption positions. This embodiment uses Python's np.unique method to exclude the geometric position information of the placed adsorbed molecules. After deduplication, the calculation amount of subsequent quantum chemistry software can be reduced, thereby saving computing costs.

[0074] In one embodiment, when at least two adsorbed molecules are added, after step S3: placing the adsorbed molecules at the center point, edge midpoint, and vertex of each triangle in the triangle set to obtain an adsorption structure, the method further includes:

[0075] Calculate the distance between two adsorbed molecules in an adsorption structure;

[0076] When the distance between two adsorbed molecules is less than the set threshold, the adsorbed structure is deleted.

[0077] It should be noted that the set threshold value described in this embodiment is a constant for comparing the distance between adsorbed molecules obtained by those skilled in the art through a large number of experiments. The set threshold value can also be pre-set or obtained by testing through chemical intuition. If the distance between the adsorbed molecules is less than this set threshold value, this configuration is deleted, that is, only the configuration with a larger molecular bond distance is retained.

[0078] When the distance between two adsorbed molecules in a certain adsorption structure is less than a set threshold, the adsorption structure is deleted to ensure that a surface adsorption structure with a certain distance between molecules and no repetition is obtained.

[0079] In one embodiment, the step S4: optimizing the adsorption structure of the batch using quantum chemistry software and determining the most stable molecular configuration after molecular adsorption from the optimized adsorption structure, specifically comprises the following steps:

[0080] S41, storing the adsorption structure in a folder, and importing the adsorption structures in the folder into the quantum chemistry software in batches for optimization;

[0081] S42, when an optimization end marker character is identified, outputting the position and energy of the adsorption structure to a second list;

[0082] S43. Compare the energies of the adsorption structures, and take the position of the adsorption structure with the lowest energy as the most stable molecular configuration.

[0083] In one embodiment, the quantum chemistry software adopts VASP quantum chemistry software, and the optimization end identifier character is the reached required accuracy field captured in the OUTCAR file.

[0084] It should be noted that, in this embodiment, after the adsorption structure is obtained, it will be output to the corresponding folder, and then these adsorption structures will be submitted in batches to the quantum chemistry software for optimization. After the corresponding optimization end identification character in the quantum chemistry software is identified, the energy of the system under different pH and potential conditions is calculated according to the optimized geometric configuration to obtain the position and energy of the adsorption structure. By establishing a list containing the position and energy of each adsorption structure, the configuration with the lowest energy is obtained after comparing these configurations, and the configuration with the lowest energy is downloaded. By uploading and downloading the adsorption structures in batches, time can be further saved. Then return to the triangulated surface established in step S1, repeat the process for the next adsorbed molecule, determine the most stable configuration and position of the next adsorbed molecule, until the surface coverage expected by the user is reached, so as to prevent the influence of surface reconstruction caused by the adsorbed molecules. By executing the method proposed in this embodiment, Figure 3 The structure of the copper surface is shown in the surface phase diagram. Figure 4 The triangle is determined for the copper surface structure, and the final surface phase diagram of the copper surface is as follows Figure 5 shown.

[0085] In addition, if Figure 6 As shown, the second embodiment of the present invention provides an electrochemical surface phase diagram calculation system, the system comprising:

[0086] An acquisition module 10 is used to acquire a surface structure model of a material and extract position information of each atom in the surface structure model;

[0087] A triangle set construction module 20 is used to construct a de Broglie triangle based on the position information of each atom to obtain a triangle set;

[0088] an adsorption structure construction module 30 for placing the current adsorbed molecule at the center point, edge midpoint, and vertex of each triangle in the triangle set to obtain an adsorption structure, wherein the distance between adsorbed molecules in each adsorption structure is greater than a set threshold and there is only one adsorbed molecule at any position;

[0089] an optimization module 40 for optimizing the adsorption structure of the batch using quantum chemistry software, and determining the most stable molecular configuration after the molecule is adsorbed from the optimized adsorption structure;

[0090] The determination module 50 is configured to repeatedly execute the acquisition module action for the next adsorbed molecule until the surface coverage satisfies a set condition, thereby determining a surface phase diagram.

[0091] This embodiment can obtain non-repetitive arrangements and combinations of molecules adsorbed at different sites on the surface through automatic arrangement, which can then be input into quantum chemical calculation software for calculation in batches. The lowest energy molecular configuration is obtained from the calculated file and the above process is repeated to draw the surface phase diagram. This solves the problem of complicated steps and large amount of operations in calculating surface phase diagrams using quantum chemical calculation methods, and the accuracy of surface phase diagram drawing is relatively high.

[0092] In one embodiment, the acquisition module 10 is specifically configured to extract the position information of each atom in the surface structure model by using the Atoms method of the Python ase package.

[0093] In one embodiment, the triangle set construction module 20 is specifically configured to:

[0094] constructing a point set based on the position information of each atom;

[0095] The point set is processed using the de Broglie triangulation method, and a triangle is formed by three nearest neighbor points, and each line segment does not intersect, thereby constructing the triangle set;

[0096] The triangles in the triangle set do not overlap, and any triangle satisfies the requirement that the circumscribed circle of the triangle does not contain any other points.

[0097] In one embodiment, the adsorption structure construction module 30 is specifically used to: use the midpoints of the three sides of the triangle as bridge adsorption, the center point of the triangle as void adsorption, and the vertex of the triangle as top adsorption, and place the adsorbed molecules at the center point, side midpoint and vertex of each triangle in the triangle set to obtain the adsorption structure.

[0098] In one embodiment, the system further includes a first deduplication module, specifically configured to:

[0099] placing geometric position information of at least two adsorbed molecules in a first list;

[0100] The np.unique method of Python is used to exclude repeated geometric position information in the list.

[0101] In one embodiment, the system further includes a second deduplication module, specifically configured to:

[0102] Calculate the distance between two adsorbed molecules in an adsorption structure;

[0103] When the distance between two adsorbed molecules is less than the set threshold, the adsorbed structure is deleted.

[0104] In one embodiment, the optimization module 40 is specifically configured to:

[0105] Storing the adsorption structures in a folder, and importing the adsorption structures in the folder into the quantum chemistry software in batches for optimization;

[0106] When an optimization end marker character is identified, outputting the position and energy of the adsorption structure to a second list;

[0107] The energies of the adsorption structures are compared, and the position of the adsorption structure with the lowest energy is taken as the most stable molecular configuration.

[0108] In one embodiment, the quantum chemistry software adopts VASP quantum chemistry software, and the optimization end identifier character is the reached required accuracy field captured in the OUTCAR file.

[0109] It should be noted that other embodiments or implementation methods of the electrochemical surface phase diagram calculation system of the present invention can refer to the above-mentioned method embodiments, which will not be repeated here.

[0110] In addition, the third embodiment of the present invention provides a computer-readable storage medium having a computer program stored thereon. When the computer program is executed by a processor, the electrochemical surface phase diagram calculation method described in the first embodiment is implemented.

[0111] It should be noted that the logic and / or steps represented in the flowcharts or otherwise described herein, for example, can be considered as a sequenced list of executable instructions for implementing the logical functions, and can be embodied in any computer-readable medium for use by an instruction execution system, apparatus, or device (such as a computer-based system, a system including a processor, or other system that can fetch and execute instructions from an instruction execution system, apparatus, or device), or in conjunction with such instruction execution system, apparatus, or device. For the purposes of this specification, a "computer-readable medium" can be any device that can contain, store, communicate, propagate, or transmit a program for use by an instruction execution system, apparatus, or device, or in conjunction with such instruction execution system, apparatus, or device. More specific examples (non-exhaustive list) of computer-readable media include the following: an electrical connection portion having one or more wires (electronic device), a portable computer disk cartridge (magnetic device), random access memory (RAM), read-only memory (ROM), erasable and programmable read-only memory (EPROM or flash memory), fiber optic devices, and portable compact disc read-only memory (CDROM). Furthermore, the computer-readable medium may even be paper or other suitable medium on which the program is printed, since the program may be obtained electronically, for example, by optically scanning the paper or other medium and then editing, interpreting or processing it in another suitable manner if necessary, and then storing it in a computer memory.

[0112] It should be understood that various parts of the present invention can be implemented using hardware, software, firmware, or a combination thereof. In the above-described embodiments, multiple steps or methods can be implemented using software or firmware stored in a memory and executed by a suitable instruction execution system. For example, if implemented using hardware, as in another embodiment, any one of the following technologies known in the art or a combination thereof can be used: a discrete logic circuit having a logic gate circuit for implementing a logic function on a data signal, an application-specific integrated circuit having a suitable combination of logic gate circuits, a programmable gate array (PGA), a field programmable gate array (FPGA), etc.

[0113] Throughout this specification, reference to terms such as "one embodiment," "some embodiments," "examples," "specific examples," or "some examples" means that a specific feature, structure, material, or characteristic described in conjunction with that embodiment or example is included in at least one embodiment or example of the present invention. In this specification, schematic representations of the above terms do not necessarily refer to the same embodiment or example. Furthermore, the specific features, structures, materials, or characteristics described may be combined in any suitable manner in any one or more embodiments or examples.

[0114] Furthermore, the terms "first" and "second" are used for descriptive purposes only and should not be construed as indicating or implying relative importance or implicitly specifying the number of the technical features being referred to. Thus, a feature defined as "first" or "second" may explicitly or implicitly include at least one such feature. In the description of the present invention, "plurality" means at least two, such as two, three, etc., unless otherwise specifically defined.

[0115] Although the embodiments of the present invention have been shown and described above, it will be understood that the above embodiments are illustrative and are not to be construed as limitations on the present invention. A person skilled in the art may change, modify, replace and modify the above embodiments within the scope of the present invention.

Claims

1. A method for calculating an electrochemical surface phase diagram, characterized in that: The method comprises: S1. Obtaining a surface structure model of a material and extracting position information of each atom in the surface structure model, including using the Atoms method of the Python ase package to extract the position information of each atom in the surface structure model; S2. Constructing a de Broglie triangle based on the position information of each atom to obtain a triangle set, including constructing a point set based on the position information of each atom; processing the point set using the de Broglie triangulation method to form a triangle with three nearest neighbor points, with all line segments not intersecting, to construct the triangle set; wherein the triangles in the triangle set do not overlap, and any triangle satisfies the requirement that the circumcircle of the triangle does not contain any other point; S3, placing the current adsorbed molecule at the center point, side midpoint, and vertex of each triangle in the triangle set to obtain an adsorption structure, wherein the distance between the adsorbed molecules in each of the adsorption structures is greater than a set threshold and there is only one adsorbed molecule at any position, including using the midpoints of the three sides of the triangle as bridge positions for adsorption, the center point of the triangle as a void position for adsorption, and the vertex of the triangle as a top position for adsorption, and placing the adsorbed molecule at the center point, side midpoint, and vertex of each triangle in the triangle set to obtain the adsorption structure; S4. Optimizing the adsorption structures in batches using quantum chemistry software, and determining the most stable molecular configuration after molecular adsorption from the optimized adsorption structures, including storing the adsorption structures in a folder, and importing the adsorption structures in the folder into the quantum chemistry software in batches for optimization; upon recognizing an optimization end identifier, outputting the positions and energies of the adsorption structures to a second list; comparing the energies of the adsorption structures, and determining the position of the adsorption structure with the lowest energy as the most stable molecular configuration; S5, repeating steps S1 to S4 for the next adsorbed molecule until the surface coverage meets the set conditions, and determining the surface phase diagram; When at least two adsorbed molecules are added, after placing the current adsorbed molecules at the center point, edge midpoint, and vertex of each triangle in the triangle set to obtain the adsorption structure, the method further includes: Calculate the distance between two adsorbed molecules in an adsorption structure; When the distance between two adsorbed molecules is less than the set threshold, the adsorbed structure is deleted.

2. The electrochemical surface phase diagram calculation method according to claim 1, wherein: When at least two adsorbed molecules are added, after placing the current adsorbed molecules at the center point, edge midpoint, and vertex of each triangle in the triangle set to obtain the adsorption structure, the method further includes: placing geometric position information of at least two adsorbed molecules in a first list; The np.unique method of Python is used to exclude repeated geometric position information in the list.

3. The electrochemical surface phase diagram calculation method according to claim 1, wherein: The quantum chemistry software adopts VASP quantum chemistry software, and the optimization end identifier character is the reached required accuracy field captured in the OUTCAR file.

4. An electrochemical surface phase diagram calculation system, characterized in that: The system comprises: An acquisition module, configured to acquire a surface structure model of a material and extract position information of each atom in the surface structure model, including extracting position information of each atom in the surface structure model using the Atoms method of the Python ase package; A triangle set construction module is configured to construct a de Broglie triangle based on the position information of each atom to obtain a triangle set, including constructing a point set based on the position information of each atom; processing the point set using a de Broglie triangulation method to form a triangle using three nearest neighbor points, with each line segment being non-intersecting, to construct the triangle set; wherein the triangles in the triangle set do not overlap, and any triangle satisfies the requirement that the circumcircle of the triangle does not contain any other point; an adsorption structure construction module, for placing the current adsorbed molecule at the center point, edge midpoint, and vertex of each triangle in the triangle set to obtain an adsorption structure, wherein the distance between the adsorbed molecules in each of the adsorption structures is greater than a set threshold and there is only one adsorbed molecule at any position, including using the midpoints of the three sides of the triangle as bridge positions for adsorption, the center point of the triangle as a void position for adsorption, and the vertex of the triangle as a top position for adsorption, and placing the adsorbed molecule at the center point, edge midpoint, and vertex of each triangle in the triangle set to obtain the adsorption structure; an optimization module for optimizing the adsorption structures in batches using quantum chemistry software and determining the most stable molecular configuration after molecular adsorption from the optimized adsorption structures, including storing the adsorption structures in a folder and importing the adsorption structures in batches in the folder into the quantum chemistry software for optimization; outputting the positions and energies of the adsorption structures to a second list upon recognizing an optimization end marker; comparing the energies of the adsorption structures and determining the position of the adsorption structure with the lowest energy as the most stable molecular configuration; a determination module, configured to repeatedly execute the acquisition module action for the next adsorbed molecule until the surface coverage satisfies a set condition, thereby determining a surface phase diagram; The system further includes a first deduplication module, specifically configured to: placing geometric position information of at least two adsorbed molecules in a first list; The np.unique method of Python is used to exclude repeated geometric position information in the list.

5. The electrochemical surface phase diagram calculation system according to claim 4, characterized in that: The system further includes a second deduplication module, specifically configured to: Calculate the distance between two adsorbed molecules in an adsorption structure; When the distance between two adsorbed molecules is less than the set threshold, the adsorbed structure is deleted.

6. The electrochemical surface phase diagram calculation system according to claim 4, characterized in that: The quantum chemistry software adopts VASP quantum chemistry software, and the optimization end identifier character is the reached required accuracy field captured in the OUTCAR file.

7. A computer-readable storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, the electrochemical surface phase diagram calculation method according to any one of claims 1 to 3 is implemented.

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