A design method for infinite-layer nickel oxides with low sodium ion migration barrier
By constructing an infinite-layer rare-earth nickel oxide and titanium carbide heterojunction model and optimizing the sodium ion migration barrier, the problem of insufficient conductivity of sodium-ion battery anode materials was solved, achieving efficient sodium ion conduction and improved battery performance.
Patent Information
- Application Number
- CN202411304979.1
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- Filing Date
- 2024-09-19
- Publication Date
- 2025-10-28
- Estimated Expiration
- 2044-09-19
AI Technical Summary
Existing sodium-ion battery anode materials have insufficient ion conductivity and high migration barriers, and lack efficient heterostructure design to improve sodium-ion conductivity.
By constructing a heterojunction model of infinite-layer rare-earth nickel oxide and titanium carbide, the material structure was optimized using first-principles calculations to reduce the sodium ion migration barrier. Combined with crystal structure visualization software and electronic-ion characteristic calculations, the change in sodium ion migration barrier was analyzed, and an infinite-layer nickel oxide with a low sodium ion migration barrier was designed.
It significantly improves the conductivity of sodium ions, optimizes the overall performance and lifespan of the battery, reduces experimental costs, shortens the development cycle of new materials, and provides a theoretical basis and design basis.
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Figure CN119296692B_ABST
Abstract
Description
Technical Field
[0001] This invention relates to the field of inorganic functional materials analysis and characterization, and in particular to a design method for an infinite-layer nickel oxide with a low sodium ion migration barrier. Background Technology
[0002] Sodium-ion batteries are an emerging energy storage technology, and the selection and development of their anode materials is one of the key research directions. In recent years, two-dimensional transition metal titanium carbide has become one of the research hotspots for sodium-ion battery anode materials due to its unique layered structure and excellent electrochemical performance.
[0003] Rare earth nickelates (ReNiO3) are perovskite oxides with highly correlated d orbitals. In 2019, nanoscale infinite-layer nickelate films (Nd2O3) were successfully obtained from perovskite precursor phases via topological reduction using SrTiO3 as a substrate. 0.8 Sr 0.2 NiO2 has the same structure as infinite-layer copper oxides. Measurements of resistivity, critical current density, and magnetic field response indicate a superconducting transition temperature of approximately 9 to 15 K. The rich electronic properties of ReNiO3 make it suitable for a range of potential applications, including electronic devices, energy storage, and high-temperature superconductors.
[0004] Sodium-ion batteries, as an emerging energy storage technology, have made the selection and development of their anode materials a key research direction. Existing sodium-ion battery anode materials, such as hard carbon-based materials, while possessing certain sodium storage capabilities, still suffer from poor cycle stability and low rate performance. Furthermore, two-dimensional transition metal titanium carbide, due to its unique layered structure and excellent electrochemical performance, has become a research hotspot for sodium-ion battery anode materials; however, it still faces challenges in practical applications, including low ion diffusivity and poor structural stability.
[0005] A heterojunction is an interfacial structure formed by the direct bonding of two or more different materials with different band structures and physical properties. The formation of a heterojunction is due to band discontinuities between the materials, resulting in a potential barrier for charge carriers at the material interface. When two different thin films are stacked to form a heterojunction, differences in lattice constants and symmetries lead to significant changes in their physical properties. This change in the potential barrier and physical properties at the interface provides the possibility for controlling sodium-ion migration, which is helpful for developing novel high-performance sodium-ion battery anode materials.
[0006] In existing technologies, the ion conductivity of sodium-ion battery anode materials is insufficient and the migration barrier is high. In other words, there is a lack of efficient heterostructure design to improve the conductivity of sodium ions, thereby optimizing the overall performance and efficiency of the battery. Summary of the Invention
[0007] The purpose of this invention is to overcome the shortcomings of the existing technology by providing a design method for an infinite-layer nickel oxide with a low sodium ion migration barrier. This design method optimizes the ion conduction capability of existing two-dimensional titanium carbide materials as a negative electrode in sodium-ion batteries, further reducing the sodium ion migration barrier at the battery negative electrode. Through first-principles calculations, the surfaces of the infinite-layer nickelate and titanium carbide structures are cut separately and then a heterojunction is formed. By studying the interlayer migration barrier and the surface migration barrier, a new material structure is obtained, which improves the sodium ion conduction performance in two ways. This provides a deeper understanding of the sodium ion migration design and optimization of infinite-layer nickel oxide and expands the application of negative electrode materials for sodium-ion batteries.
[0008] The objective of this invention can be achieved through the following technical solutions:
[0009] This invention provides a method for designing an infinite-layer nickel oxide with a low sodium ion migration barrier, comprising the following steps:
[0010] S1: Constructing an infinite-layer model of rare-earth nickel oxide and titanium carbide: Using crystal structure visualization software, construct a perovskite-type infinite-layer model of rare-earth nickel oxide and titanium carbide, and perform cell expansion operations to ensure the consistency of the contact surface area of the two materials.
[0011] S2: Constructing an infinite-layer rare-earth nickel oxide / titanium carbide heterojunction model: The expanded cell model is constructed into an infinite-layer rare-earth nickel oxide / titanium carbide heterojunction model using crystal structure visualization software, and then converted into a three-dimensional atomic coordinate file;
[0012] S3: Calculate the interfacial energy of an infinite-layer rare-earth nickel oxide / titanium carbide heterojunction: Optimize the surface structure of the infinite-layer rare-earth nickel oxide and titanium carbide heterojunctions respectively to obtain stable surface structure coordinate files. After merging the surface structure coordinate files, add a vacuum layer to isolate periodic boundary effects, calculate the optimized structure, and analyze the surface binding energy of the infinite-layer rare-earth nickel oxide heterojunction.
[0013] S4: Results Processing and Analysis: The optimized system architecture is displayed using crystal structure visualization software. The changes in bond lengths, bond angles, and lattice constants of infinite layers composed of different rare earth elements are analyzed. Charge density diagrams, density of states diagrams, sodium ion migration barrier diagrams, and electronic conductivity diagrams are plotted. The migration barriers of sodium ions between heterojunction layers and on the surface, as well as between titanium carbide layers, are compared to obtain the changes in sodium ion migration barriers. The optimized ionic conductivity rate is then calculated. Based on the optimized ionic conductivity rate, an infinite-layer rare earth nickel oxide is designed as a negative electrode material for sodium-ion batteries.
[0014] Furthermore, in S3 and S4, the interface energy of the infinite-layer rare-earth nickel oxide / titanium carbide heterojunction is calculated, and the results are processed and analyzed by calculating the electronic and ion properties. The calculation process of the electronic and ion properties includes: structural optimization, static self-consistent calculation, property calculation based on the generated charge density data file, and ion mobility calculation.
[0015] Furthermore, in S1 to S4:
[0016] The crystal structure visualization software is Materials Studio.
[0017] The software used to convert heterojunction structure models into three-dimensional atomic coordinates is VESTA;
[0018] The software used for calculating electronic and ionic properties is VASP software;
[0019] The software used to process the data results is P4V and ORIGIN.
[0020] Furthermore, in S1 to S4: the design method for the infinite layer nickel oxide with low sodium ion migration barrier adopts a screening method. The screening method is based on the first principle calculation of density functional theory, and the screening object is a heterojunction model with different vacuum layer thickness and different Sr doping concentration.
[0021] Furthermore, the screening process includes changing the Sr doping concentration and vacuum layer thickness in the heterojunction model to examine the effects of these variables on the stability of the infinite-layer nickel oxide heterojunction structure.
[0022] Furthermore, in S4, when calculating ionic properties, the migration sites of Na ions are used as variables to examine the changes in the ionic conductivity of sodium ions migrating at different sites in the interlayer and on the surface.
[0023] Furthermore, in S3 and S4, the design method for infinite-layer nickel oxides that modulates the low sodium ion migration barrier is based on the interaction between ions and valence electrons, and is described by the method of adding plane waves. The exchange correlation functional is approximated by the generalized gradient method.
[0024] Furthermore, in S1, perovskite-type rare earth nickel oxide and titanium carbide models were constructed respectively, and then the top oxygen atom of the rare earth nickel oxide was deleted before cell expansion operation was performed.
[0025] Furthermore, in S3, during the calculation of the optimal structure, high symmetry points are generated using the reciprocal space origin method. During structure optimization, the high symmetry points for infinite-layer rare-earth nickel oxide are set to 2×3×5, and the high symmetry points for titanium carbide are set to 2×3×1.
[0026] Furthermore, in S4, the ion mobility calculation process includes: selecting five nearest migration sites on the interlayer and surface of the heterojunction, performing CINEB calculations, calculating each point as a saddle point for migration to the potential energy surface, i.e., a transition state, and finally drawing the overall migration barrier.
[0027] Compared with the prior art, the present invention has the following technical advantages:
[0028] 1) This invention uses first-principles calculations to directly calculate key information such as the spatial structure, electronic state, ionic state and total energy of the system without relying on additional empirical parameters, thus improving the accuracy and reliability of the calculations.
[0029] 2) This invention reveals the key factors affecting the migration energy barrier of sodium ions in infinite-layer rare-earth nickel oxides through calculation and analysis, providing in-depth theoretical guidance and design basis for experimental research and development of novel sodium-ion battery anode materials, and helping to optimize the performance of materials.
[0030] 3) This invention combines atomic structure characterization and surface binding energy calculation to verify the stability and fabrication feasibility of the novel infinite-layer nickel oxide material at room temperature, providing a solid theoretical foundation for the experimental preparation and application of sodium-ion battery anode materials.
[0031] 4) This invention employs a computational simulation method, requiring only a computer for experiments without the need for actual experimental materials, significantly reducing experimental costs. Simultaneously, the computational process is efficient and controllable, enabling rapid iterative optimization of the design and accelerating the transformation of new materials from theory to practical application.
[0032] 5) The design method of this invention can predict and optimize the electronic structure and ion diffusion path of infinite-layer nickel oxide materials, providing a new strategy for improving the performance of sodium-ion battery anode materials and helping to improve the overall performance and lifespan of the battery.
[0033] 6) This invention provides a low-cost, high-efficiency material design and screening method. By replacing or reducing the trial-and-error process in traditional experiments through computational simulation, it shortens the development cycle of new materials and improves R&D efficiency. Attached Figure Description
[0034] Figure 1 This is a schematic flowchart of the entire method according to an embodiment of the present invention;
[0035] Figure 2 A schematic diagram of an infinite-layer rare-earth nickel oxide heterostructure;
[0036] Figure 3A schematic diagram of the differential charge density between layers of an infinite-layer rare-earth nickel oxide heterostructure;
[0037] Figure 4 (a) and (b) are schematic diagrams of the migration structure and migration energy barrier of sodium ions between and on the surface of an infinitely layered rare-earth nickel oxide heterojunction. Figure 4 (c) is the energy barrier diagram of sodium ion migration in titanium carbide. Detailed Implementation
[0038] In its overall implementation, this invention provides a design method for infinite-layer nickel oxide materials with low sodium ion migration barriers. This includes the construction of infinite-layer nickel oxide / MXene heterojunctions using different rare earth elements and the selection of rare earth element types for infinite-layer heterojunctions using fourteen rare earth groups. This invention clarifies the influence of rare earth element types and Sr doping on the sodium ion migration barrier of the heterojunction. It enables the characterization of the intrinsic physical parameters of the infinite-layer nickel oxide / MXene heterojunction and its sodium ion migration barrier through machine learning, providing a deeper understanding for designing sodium-ion battery anode materials with low sodium ion migration barriers and controlling their electronic and ion conduction properties.
[0039] The preferred embodiments of the present invention are given below with reference to the accompanying drawings, which specifically illustrate the technical solution of the present invention. The present invention will be described in detail below with reference to the accompanying drawings and specific embodiments. Component models, material names, connection structures, control methods, algorithms, and other features not explicitly described in this technical solution are considered to be common technical features disclosed in the prior art.
[0040] In this embodiment, the " / " symbol is used to represent an interface or contact between two different materials. In this context, the "infinite-layer rare-earth nickel oxide / titanium carbide heterostructure model" refers to a model in which infinite-layer rare-earth nickel oxide and titanium carbide are designed to contact each other at the atomic level, forming a heterostructure.
[0041] Example 1
[0042] The design method for infinite-layer nickel oxides with low sodium ion migration barriers in this invention includes:
[0043] S1: Model construction of infinite-layer rare-earth nickel oxide and titanium carbide; perovskite-type rare-earth nickel oxide and titanium carbide models were constructed using material crystal structure visualization software, and then cell expansion was performed after deleting the top oxygen atoms of rare-earth nickel oxide to ensure that the contact surface area of rare-earth nickel oxide and titanium carbide is exactly the same.
[0044] S2: Construction of an infinite-layer rare-earth nickel oxide / titanium carbide heterojunction model: The individual files processed above are used to construct an infinite-layer rare-earth nickel oxide heterojunction model using crystal visualization software. Then, the heterojunction model is converted into a three-dimensional atomic coordinate file using crystal structure visualization software for this material.
[0045] S3: Calculation and design of interface energy for infinite-layer rare-earth nickel oxide / titanium carbide heterojunction: Input files are set for the surface structures of infinite-layer rare-earth nickel oxide and titanium carbide, respectively. The material structure is optimized to obtain coordinate files of two stable material surface structures. The two stable material surface structures are merged, and then a vacuum layer of a certain thickness is added to isolate the influence of lattice periodicity. This is used as the input file for the infinite-layer rare-earth nickel oxide / titanium carbide heterojunction. The optimized structure of the material is calculated, and the surface binding energy of the infinite-layer rare-earth nickel oxide heterojunction is analyzed and calculated.
[0046] S4: Results Processing and Analysis: The optimized system architecture can be displayed using crystal structure visualization software to analyze the changes in bond lengths, bond angles, and lattice constants of infinite layers composed of different rare earth elements. Charge density diagrams, density of states diagrams, sodium ion migration barrier diagrams, and electronic conductivity diagrams are plotted to obtain the charge transfer situation and specific transfer data between heterojunction layers. After sodium ions are inserted between heterojunction layers and on the surface, the migration of sodium ions is compared with that between titanium carbide layers to analyze the changes in sodium ion migration barrier caused by the insertion of infinite layer rare earth elements. Finally, its optimized ionic conductivity is obtained, providing strong theoretical support for designing a novel infinite layer rare earth nickel oxide as a sodium-ion battery anode.
[0047] In S3, the calculation and design of the interface energy of the infinite-layer rare-earth nickel oxide / titanium carbide heterojunction involves structural optimization of the surface structures of the infinite-layer rare-earth nickel oxide and titanium carbide, including calculations of the electronic structure to ensure that the resulting structure is the most energy-stable. During the structural optimization process, the distribution of electrons is calculated to ensure that the interaction energy between atoms is minimized.
[0048] In S4, the results are processed and analyzed. This step analyzes the optimized architecture, including plotting the charge density map, density of states map, sodium ion migration barrier map, and electronic conductivity map. These analyses require calculations of electronic and ion properties to determine the charge transfer between heterojunction layers, the change in the sodium ion migration barrier, and the optimized ion conductivity.
[0049] In practice, the crystal structure visualization software is Materials Studio, the software for converting the heterojunction structure model into three-dimensional atomic coordinates is VESTA, and the calculation software for electronic properties is VASP (Vienna Ab-initioSimulation Package). This software is simple to operate, accurate, and relatively universal.
[0050] In practice, the software used to process the data results is P4V software. This software is easy to operate, performs well in processing density of states data, has good accuracy, and is a relatively common software.
[0051] In practice, the calculation process for electronic properties is as follows: First, the material structure is optimized, then static self-consistent calculations are performed, and then property calculations are performed based on the generated charge density data file to minimize the energy of the model structure, ensuring the correctness and accuracy of each property calculation and preventing sudden changes in the physical properties of the system.
[0052] In practice, the design method for infinite-layer nickel oxide with low sodium ion migration barrier adopts a screening method. The screening method is based on the first principle of density functional theory. The screening objects are the concentration of Sr doping and the thickness of the vacuum layer. Considering that the thickness of the vacuum layer and the doping concentration have a profound impact on the basic material structure stability, electronic and ionic conductivity, the scientific nature of the screening is improved.
[0053] In practice, the electronic property calculations use the vacuum layer thickness and Sr doping concentration of the heterojunction as variables to examine their effects on the structural stability and sodium ion migration barrier of the infinite-layer rare-earth nickel oxide heterojunction, thus improving computational efficiency. The design method for controlling the sodium ion mobility in the infinite-layer rare-earth nickel oxide heterojunction model described above describes the interaction between ions and valence electrons using a plane wave approach. The exchange-correlation functional employs the generalized gradient approximation method to ensure sufficient computational accuracy within a controllable computational range.
[0054] In practice, the infinite-layer nickel oxide design method that modulates the low sodium ion migration barrier is used for structural optimization. During calculation, the reciprocal origin method is used to generate high symmetry points. This method can quickly generate grid points and avoid special points, thereby improving computational efficiency.
[0055] In practice, the ion migration barrier characteristics are calculated by selecting migration endpoints and starting points in an infinite-layer rare-earth nickelate heterojunction, setting a connection pattern, and inserting five fixed migration points to improve computational accuracy. The performance improvement compared to existing sodium-ion battery anode materials is also analyzed.
[0056] The design method of this invention has the following characteristics: (1) Setting up an infinite-layer rare-earth nickel oxide heterojunction: Based on the first-principles calculation method of density functional theory, the structure of the infinite-layer rare-earth nickel oxide heterojunction is geometrically optimized, and relevant data read from the datasheet is used for writing. (2) Testing the convergence of the model: Several heterojunction models composed of different vacuum layer thicknesses are constructed, and then the convergence of the heterojunction models is tested. During the test, the valence electrons of the material are clearly calculated, the corresponding plane wave cutoff energy is selected according to the material, the grid size of the high symmetry point of the reciprocal space is selected, and the convergence criteria of the interatomic interaction force and the energy convergence criteria are modified. (3) Calculating heterojunction structures with different doping concentrations: The surface binding energy of each structure is calculated, and the most stable state is selected and the basic physical principles are followed. (4) Based on the charge transfer between heterojunction layers obtained by calculation, the overall differential charge density diagram of the heterojunction is calculated and drawn. (5) Based on the energy barrier difference of sodium ion sites obtained by calculation, the overall sodium ion migration energy barrier diagram is calculated and drawn.
[0057] The data on infinite-layer rare-earth nickel oxide was read from the datasheet, and a calculation input file was written. The overall process of this invention is as follows: Figure 1 As shown, an infinite-layer rare-earth nickel oxide heterostructure model was constructed, and its structure is as follows. Figure 2 As shown, six different vacuum layers were then used for testing. The most energy-stable state was selected for the next calculation. Infinite-layer rare-earth nickel oxide was doped with 15%-25% Sr substitution to construct a doped heterojunction model, and the structural convergence of the model was tested. Sufficient plane wave cutoff energy was selected based on the dopant concentration during testing. In the heterojunction calculation, the reciprocal mesh size was set to 2×2×1, and the convergence criterion for interatomic interactions was... The energy convergence criterion is 1.0 × 10⁻⁶ eV / atom. After optimizing the material stability structure, charge density calculations are performed, reading the charge transfer of each atom in the entire heterojunction, with a focus on interlayer charge transfer to plot the differential density charge map. Figure 3 Under simulated charge-discharge conditions at the negative electrode of a sodium-ion battery, the migration sites of sodium ions are divided into interlayer migration and surface migration. Specific sodium ion migration barrier data at the surface and interlayer of an infinite-layer rare-earth nickel oxide heterojunction are as follows: Figure 4 As shown in (a)(b). For ease of comparison, simulation calculations of titanium carbide for existing sodium-ion anode two-dimensional materials were also performed, as shown in (a)(b). Figure 4 As shown in (c).
[0058] First, we examined the case of different vacuum layer thicknesses for the same heterojunction and performed calculations using an infinite-layer rare-earth nickel oxide heterojunction model. Then, we replaced 15%-25% of the Sr in the infinite layer with Nd, keeping the Ni-O bond length and angle unchanged. Using first-principles calculations based on density functional theory, we verified and determined the most stable heterojunction model with the lowest surface binding energy. Next, we performed electronic and ionic behavior calculations to examine the influence of its atomic microstructure on the sodium ion migration barrier. Finally, data processing and analysis revealed that the heterojunction structure tends to be most stable at a vacuum layer thickness of 15 Å, and the surface binding energy is lowest when the Sr doping concentration is 25%, indicating the strongest material structural stability. Analysis of the electronic and ionic calculations showed that the electronegativity difference between titanium and oxygen atoms is between 1.0 and 1.9. Based on bond energy principles, this belongs to a mixed ionic-covalent bond, theoretically providing a strong electrostatic attraction, while the covalent bond provides a strong chemical bond. This combination enables the compound to possess a higher overall binding energy. Infinite-layer rare-earth nickel oxide heterojunctions exhibit a 63% improvement in migration barrier compared to existing two-dimensional materials like titanium carbide, and a 26% improvement in interlayer dual-channel performance. The screening method was based on first-principles calculations using density functional theory, selecting heterojunction models with different vacuum layer thicknesses and Sr doping concentrations. The convergence of the model size was measured, and the influence of microstructure on the sodium ion migration barrier of the infinite-layer rare-earth nickel oxide heterojunction was investigated and adjusted using vacuum layer thickness and doping concentration as variables.
[0059] The above description of the embodiments is provided to enable those skilled in the art to understand and use the invention. It will be apparent to those skilled in the art that various modifications can be made to these embodiments, and the general principles described herein can be applied to other embodiments without inventive effort. Therefore, the present invention is not limited to the above embodiments, and any improvements and modifications made by those skilled in the art based on the disclosure of the present invention without departing from the scope of the invention should be within the protection scope of the present invention.
Claims
1. A method for designing an infinite-layer nickel oxide with a low sodium ion migration barrier, characterized in that, Includes the following steps: S1: Constructing an infinite-layer model of rare-earth nickel oxide and titanium carbide: Using crystal structure visualization software, construct a perovskite-type infinite-layer model of rare-earth nickel oxide and titanium carbide, and perform cell expansion operations to ensure the consistency of the contact surface area of the two materials. S2: Constructing an infinite-layer rare-earth nickel oxide / titanium carbide heterojunction model: The expanded cell model is constructed into an infinite-layer rare-earth nickel oxide / titanium carbide heterojunction model using crystal structure visualization software, and then converted into a three-dimensional atomic coordinate file; S3: Calculate the interfacial energy of an infinite-layer rare-earth nickel oxide / titanium carbide heterojunction: Optimize the surface structure of the infinite-layer rare-earth nickel oxide and titanium carbide heterojunctions respectively to obtain stable surface structure coordinate files. After merging the surface structure coordinate files, add a vacuum layer to isolate periodic boundary effects, calculate the optimized structure, and analyze the surface binding energy of the infinite-layer rare-earth nickel oxide heterojunction. S4: Results Processing and Analysis: The optimized system architecture is displayed using crystal structure visualization software. The changes in bond lengths, bond angles, and lattice constants of infinite layers composed of different rare earth elements are analyzed. Charge density diagrams, density of states diagrams, sodium ion migration barrier diagrams, and electronic conductivity diagrams are plotted. The migration barriers of sodium ions between heterojunction layers and on the surface, as well as between titanium carbide layers, are compared to obtain the changes in sodium ion migration barriers. The ion conductivity optimization rate is then calculated. Based on the ion conductivity optimization rate, an infinite-layer rare earth nickel oxide is designed as a negative electrode material for sodium-ion batteries. In S1 to S4: The design method for infinite-layer nickel oxide with low sodium ion migration barrier adopts a screening method. The screening method is based on the first principle calculation of density functional theory. The screening object is a heterojunction model with different vacuum layer thickness and different Sr doping concentration. In S3 and S4, the design method for infinite-layer nickel oxides that modulates the low sodium ion migration barrier is based on the interaction between ions and valence electrons, and is described by the method of adding plane waves. The exchange correlation functional is approximated by the generalized gradient method.
2. The design method of an infinite-layer nickel oxide with low sodium ion migration barrier according to claim 1, characterized in that, In S3 and S4, the interface energy of the infinite-layer rare-earth nickel oxide / titanium carbide heterojunction is calculated, and the results are processed and analyzed by calculating the electronic and ion properties. The calculation process of the electronic and ion properties includes: structural optimization, static self-consistent calculation, property calculation based on the generated charge density data file, and ion mobility calculation.
3. The design method for an infinite-layer nickel oxide with a low sodium ion migration barrier according to claim 1, characterized in that, S1 to S4: The crystal structure visualization software is Materials Studio. The software used to convert heterojunction structure models into three-dimensional atomic coordinates is VESTA; The software used for calculating electronic and ionic properties is VASP software; The software used to process the data results is P4V and ORIGIN.
4. The design method of an infinite-layer nickel oxide with a low sodium ion migration barrier according to claim 1, characterized in that, The screening process includes changing the Sr doping concentration and vacuum layer thickness in the heterojunction model to examine the effects of these variables on the stability of the infinite-layer nickel oxide heterojunction structure.
5. The design method of an infinite-layer nickel oxide with a low sodium ion migration barrier according to claim 1, characterized in that, In S4, when calculating ionic properties, the migration sites of Na ions are used as variables to examine the changes in the ionic conductivity of sodium ions migrating at different sites in the interlayer and on the surface.
6. The design method for an infinite-layer nickel oxide with a low sodium ion migration barrier according to claim 1, characterized in that, In S1, perovskite-type rare earth nickel oxide and titanium carbide models were constructed respectively. Then, the top oxygen atom of the rare earth nickel oxide was deleted before cell expansion was performed.
7. The design method of an infinite-layer nickel oxide with a low sodium ion migration barrier according to claim 1, characterized in that, In S3, during the calculation of the optimal structure, high symmetry points are generated using the reciprocal space origin method. During structure optimization, the high symmetry points for infinite-layer rare-earth nickel oxide are set to 2×3×5, and the high symmetry points for titanium carbide are set to 2×3×1.
8. The design method of an infinite-layer nickel oxide with low sodium ion migration barrier according to claim 1, characterized in that, In S4, the ion mobility calculation process includes: selecting five nearest migration sites on the interlayer and surface of the heterojunction, performing CINEB calculations, calculating each point as the saddle point for migration to the potential energy surface, i.e., the transition state, and finally drawing the overall migration barrier.