Battery electrolyte design method and device, electronic equipment and storage medium

Abstract

The invention provides a battery electrolyte design method and device, electronic equipment and a storage medium, and the battery electrolyte design method comprises the following steps: determining a high oxidation potential solvent of a target battery electrolyte based on a battery electrolyte molecular database, the high oxidation potential solvent of the target battery electrolyte is used for stabilizing the oxidation stability of the battery positive electrode; molecules meeting the composite additive screening condition are determined, a composite film-forming additive of the target battery electrolyte is determined based on the molecules meeting the composite additive screening condition, and the composite film-forming additive is used for stabilizing the reduction stability of the battery negative electrode; and designing the target battery electrolyte based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent. The battery electrolyte with both oxidation stability and reduction stability can be obtained, and the application requirement of a voltage high-rate lithium metal battery can be met. Meanwhile, the battery electrolyte design method has the advantages of low research and development cost and short research and development period.

Description

Technical Field

[0001] The present application relates to the field of battery electrolyte design, and in particular, to a battery electrolyte design method, device, electronic device and storage medium. Background Art

[0002] At present, the application scenarios of automotive power batteries have higher and higher requirements for battery energy density and power density. High-voltage and high-rate lithium batteries with positive electrodes and lithium metal negative electrodes are the future direction. This requires the electrolyte to meet the following requirements at the same time:

[0003] (1) Withstand high voltage to meet the positive side adaptation requirements

[0004] (2) Withstand low voltage to meet the negative electrode side adaptation requirements

[0005] (3) The electrolyte itself and the interface formed with the electrode have high conductivity.

[0006] Traditional commercial electrolytes (ester or ether electrolytes) cannot meet the above requirements because the solvent and lithium salt will undergo oxidation / reduction side reactions under high voltage / low voltage, and generate CE I / SE I membranes with low lithium ion conductivity, which affects the performance of high voltage and high rate. The general improvement methods are:

[0007] (a) Replace the traditional Li PF6 salt with a fluorinated organic lithium salt that is resistant to high and low pressures;

[0008] (b) replacing traditional solvents with high and low pressure resistant solvent molecules;

[0009] (c) Adding film-forming additives under high or low pressure.

[0010] Although the above approach is beneficial, it still has the following disadvantages: On the one hand, it is difficult to achieve both oxidation stability and reduction stability of solvents and salts. Improving oxidation stability often reduces reduction stability, making it difficult to meet the requirements of both the positive and negative electrodes. On the other hand, screening salts, solvents and film-forming additives based on traditional trial and error methods is time-consuming and laborious, and the effect is not good. Summary of the invention

[0011] The purpose of the embodiments of the present application is to provide a battery electrolyte design method, device, electronic device and storage medium to obtain a battery electrolyte with both oxidation stability and reduction stability to meet the application requirements of high-voltage and high-rate lithium metal batteries. At the same time, the battery electrolyte design method has the advantages of low R&D cost and short R&D cycle.

[0012] In a first aspect, the present invention provides a method for designing a battery electrolyte, the method comprising:

[0013] Screening out molecules that meet the main solvent screening conditions based on a battery electrolyte molecule database, and determining a high oxidation potential solvent of a target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode;

[0014] Determine molecules that meet the composite additive screening conditions based on a quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode;

[0015] The target battery electrolyte is designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte.

[0016] The method of the first aspect of the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode. On the other hand, it can determine the molecules that meet the composite additive screening conditions based on the quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode. In this way, the target battery electrolyte can be designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte, so that the target battery electrolyte is a battery electrolyte with both oxidation stability and reduction stability, thereby meeting the application requirements of high voltage rate. On the other hand, the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, which can effectively reduce the amount of experiments, thereby reducing research and development costs and shortening the research and development cycle.

[0017] In an optional embodiment, the molecule satisfying the main solvent screening condition is a molecule having an oxidation potential greater than or equal to that of ethyl methyl fluorocarbonate and an electrical conductivity greater than or equal to that of ethyl methyl carbonate.

[0018] This optional implementation can use molecules whose oxidation potential is greater than or equal to that of ethyl methyl fluorocarbonate and whose conductivity is greater than or equal to that of ethyl methyl carbonate as molecules satisfying the main solvent screening condition.

[0019] In an optional embodiment, the high oxidation potential solvent of the target battery electrolyte includes fluorinated carboxylates, fluorinated carbonates, fluorinated nitriles, and fluorinated sulfones.

[0020] This optional embodiment can use fluorinated carboxylates, fluorinated carbonates, fluorinated nitriles, and fluorinated sulfones as high oxidation potential solvents for the target battery electrolyte.

[0021] In an optional embodiment, the method of determining molecules that meet the screening conditions of the composite additive based on a quantum chemical calculation algorithm includes:

[0022] Calculating the adiabatic electron affinity of the candidate molecule and the vertical electron affinity of the candidate molecule based on the quantum chemical calculation algorithm;

[0023] Calculating the difference between the adiabatic electron affinity of the candidate molecule and the perpendicular electron affinity of the candidate molecule, and determining the reorganization energy of the candidate molecule based on the difference;

[0024] The molecules whose difference between the reorganization energy and the reorganization energy of the ethylene carbonate is within a preset range and whose adiabatic electron affinity is more negative than the adiabatic electron affinity of the ethylene carbonate are taken as the molecules meeting the screening conditions of the composite additive.

[0025] This optional implementation can calculate the adiabatic electron affinity of the candidate molecule and the vertical electron affinity of the candidate molecule based on the quantum chemical calculation algorithm, and then calculate the difference between the adiabatic electron affinity of the candidate molecule and the vertical electron affinity of the candidate molecule, and determine the reorganization energy of the candidate molecule based on the difference, so that the molecules whose reorganization energy difference with the reorganization energy of ethylene carbonate is within a preset range and whose adiabatic electron affinity is more negative than the adiabatic electron affinity of ethylene carbonate can be taken as the molecules that meet the screening conditions of the composite additive.

[0026] In an optional embodiment, the molecules satisfying the screening conditions of the composite additive include propane sultone and its derivatives, phosphate lactone and its derivatives, silane and its derivatives.

[0027] This optional implementation method can use propane sultone and its derivatives, phosphate lactone and its derivatives, silane and its derivatives as molecules that meet the screening conditions of the composite additive.

[0028] In an optional embodiment, the composite film-forming additive of the target battery electrolyte is a molecular combination of two or more of propane sultone and its derivatives, phosphate lactone and its derivatives, and silane and its derivatives.

[0029] This optional embodiment can be based on a molecular combination of two or more of propane sultone and its derivatives, phosphate lactone and its derivatives, and silane and its derivatives as a composite film-forming additive for the target battery electrolyte.

[0030] In an optional embodiment, the target battery electrolyte further includes lithium salt Li PF6.

[0031] In a second aspect, the present invention provides a battery electrolyte design device, the device comprising:

[0032] A first screening module, used to screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode;

[0033] A second screening module is used to determine molecules that meet the screening conditions of the composite additive based on a quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the screening conditions of the composite additive, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode;

[0034] A building block is provided for designing the target battery electrolyte based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte.

[0035] The device of the second aspect of the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode. On the other hand, it can determine the molecules that meet the composite additive screening conditions based on the quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode. In this way, the target battery electrolyte can be designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte, so that the target battery electrolyte is a battery electrolyte with both oxidation stability and reduction stability, thereby meeting the application requirements of high voltage rate. On the other hand, the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, which can effectively reduce the amount of experiments, thereby reducing research and development costs and shortening the research and development cycle.

[0036] In a third aspect, the present invention provides an electronic device, comprising:

[0037] Processor; and

[0038] A memory configured to store machine-readable instructions, which, when executed by the processor, execute the battery electrolyte design method as described in any of the aforementioned embodiments.

[0039] The electronic device of the third aspect of the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database by executing the battery electrolyte design method, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode, on the other hand, it can determine the molecules that meet the composite additive screening conditions based on the quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode, so that the target battery electrolyte can be designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte, so that the target battery electrolyte is a battery electrolyte with both oxidation stability and reduction stability, thereby meeting the application requirements of high voltage rate. On the other hand, the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, which can effectively reduce the amount of experiments, thereby reducing research and development costs and shortening the research and development cycle.

[0040] In a fourth aspect, the present invention provides a storage medium storing a computer program, wherein the computer program is executed by a processor as the battery electrolyte design method described in any one of the aforementioned embodiments.

[0041] The storage medium of the fourth aspect of the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database by executing the battery electrolyte design method, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode, on the other hand, it can determine the molecules that meet the composite additive screening conditions based on the quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode, so that the target battery electrolyte can be designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte, so that the target battery electrolyte is a battery electrolyte with both oxidation stability and reduction stability, thereby meeting the application requirements of high voltage rate. On the other hand, the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, which can effectively reduce the amount of experiments, thereby reducing research and development costs and shortening the research and development cycle. BRIEF DESCRIPTION OF THE DRAWINGS

[0042] In order to more clearly illustrate the technical solutions of the embodiments of the present application, the drawings required for use in the embodiments of the present application will be briefly introduced below. It should be understood that the following drawings only show certain embodiments of the present application and therefore should not be regarded as limiting the scope. For ordinary technicians in this field, other related drawings can be obtained based on these drawings without paying creative work.

[0043] Figure 1 It is a flow chart of a battery electrolyte design method disclosed in an embodiment of the present application;

[0044] Figure 2 It is a structural schematic diagram of a battery electrolyte design device disclosed in an embodiment of the present application;

[0045] Figure 3 It is a structural schematic diagram of an electronic device disclosed in an embodiment of the present application. DETAILED DESCRIPTION

[0046] The technical solutions in the embodiments of the present application will be described below in conjunction with the drawings in the embodiments of the present application.

[0047] Embodiment 1

[0048] See also Figure 1 , Figure 1 is a flow chart of a battery electrolyte design method disclosed in an embodiment of the present application, such as Figure 1 As shown, the method of the embodiment of the present application includes the following steps:

[0049] 101. Screening out molecules that meet the main solvent screening conditions based on a battery electrolyte molecule database, and determining a high oxidation potential solvent of a target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode;

[0050] 102. Determine molecules that meet the screening conditions of composite additives based on quantum chemical calculation algorithms, and determine composite film-forming additives for target battery electrolytes based on the molecules that meet the screening conditions of composite additives, wherein the composite film-forming additives for target battery electrolytes are used to stabilize the reduction stability of the battery negative electrode;

[0051] 103. Design a target battery electrolyte based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte.

[0052] The method of the embodiment of the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode. On the other hand, it can determine the molecules that meet the composite additive screening conditions based on the quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode. In this way, the target battery electrolyte can be designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte, so that the target battery electrolyte is a battery electrolyte with both oxidation stability and reduction stability, thereby meeting the application requirements of high voltage rate. On the other hand, the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, which can effectively reduce the amount of experiments, thereby reducing research and development costs and shortening the research and development cycle.

[0053] In the embodiment of the present application, as an optional implementation, the molecule that meets the main solvent screening conditions is a molecule having an oxidation potential greater than or equal to the oxidation potential of ethyl methyl fluorocarbonate and a conductivity greater than or equal to the conductivity of ethyl methyl carbonate.

[0054] This optional implementation can use molecules whose oxidation potential is greater than or equal to that of ethyl methyl fluorocarbonate and whose conductivity is greater than or equal to that of ethyl methyl carbonate as molecules satisfying the main solvent screening condition.

[0055] In the examples of the present application, as an optional implementation, the high oxidation potential solvent of the target battery electrolyte includes fluorinated carboxylates, fluorinated carbonates, fluorinated nitriles, and fluorinated sulfones.

[0056] This optional embodiment can use fluorinated carboxylates, fluorinated carbonates, fluorinated nitriles, and fluorinated sulfones as high oxidation potential solvents for the target battery electrolyte.

[0057] In the embodiment of the present application, as an optional implementation, step: determining molecules that meet the screening conditions of the composite additive based on a quantum chemical calculation algorithm includes the following sub-steps:

[0058] Calculate the adiabatic electron affinity and vertical electron affinity of the candidate molecules based on quantum chemical calculation algorithms;

[0059] calculating the difference between the adiabatic electron affinity of the candidate molecule and the perpendicular electron affinity of the candidate molecule, and determining the reorganization energy of the candidate molecule based on the difference;

[0060] The molecules whose difference between the reorganization energy and the reorganization energy of ethylene carbonate is within a preset range and whose adiabatic electron affinity is more negative than the adiabatic electron affinity of ethylene carbonate are taken as molecules meeting the screening conditions of the composite additive.

[0061] This optional implementation can calculate the adiabatic electron affinity and the vertical electron affinity of the selected molecule based on a quantum chemical calculation algorithm, and then calculate the difference between the adiabatic electron affinity of the selected molecule and the vertical electron affinity of the selected molecule, and determine the reorganization energy of the selected molecule based on the difference, so that the molecules whose reorganization energy differs from the reorganization energy of ethylene carbonate within a preset range and whose adiabatic electron affinity is more negative than the adiabatic electron affinity of ethylene carbonate can be selected as molecules that meet the screening conditions of the composite additive.

[0062] In the examples of the present application, as an optional implementation, the molecules that meet the screening conditions of the composite additive include propane sultone and its derivatives, phosphate lactone and its derivatives, silane and its derivatives.

[0063] This optional implementation method can use propane sultone and its derivatives, phosphate lactone and its derivatives, silane and its derivatives as molecules that meet the screening conditions of the composite additive.

[0064] In an embodiment of the present application, as an optional implementation, the composite film-forming additive of the target battery electrolyte is a molecular combination of two or more of propane sultone and its derivatives, phosphate lactone and its derivatives, and silane and its derivatives.

[0065] This optional embodiment can be based on a molecular combination of two or more of propane sultone and its derivatives, phosphate lactone and its derivatives, and silane and its derivatives as a composite film-forming additive for the target battery electrolyte.

[0066] In an embodiment of the present application, as an optional implementation, the target battery electrolyte also includes lithium salt LiPF6.

[0067] In the lithium metal battery electrolyte obtained in the embodiment of the present application, a solvent is used to assume the function of high oxidation stability, and a film-forming additive is used to assume the function of high reduction stability. In the battery assembled using the electrolyte, the solvent itself has high oxidation stability and can withstand high-voltage positive electrodes, wherein the composite additive is preferentially reduced and decomposed at the negative electrode before the solvent molecules, and synergistically generates a high Li ion conductivity SE I film. Due to the decoupling of the two difficult properties of high oxidation stability and high reduction stability, the solvent molecules preferentially realize the high voltage resistance and high conductivity of the electrolyte body, and the additives preferentially realize the negative electrode film-forming function, which can give full play to the advantages of the two components, and then the electrolyte can simultaneously adapt to the high voltage positive electrode and the lithium metal negative electrode to achieve high voltage. On the other hand, the bulk and interface conductivity are high to achieve high rate.

[0068] Furthermore, in the molecular design method of the lithium metal battery electrolyte formula described in the present application, a method based on a database (obtained by experiments and molecular simulation) index is used to screen the main solvent molecules with high oxidation potential and high conductivity, and a quantum chemical calculation method is used to screen the additive combination that is easy to composite film and the composite film has a high example conductivity, wherein several additives with different types of elements and similar decomposition rates are mixed to form a composite hybrid membrane, which can form a stronger SE I membrane with higher conductivity than a single molecule. Specifically: calculate three indicators adiabatic electron affinity, vertical electron affinity and reorganization energy (the difference between the two). Adiabatic electron affinity can approximately predict the reduction decomposition potential, and reorganization energy can approximately predict the reduction decomposition rate. Selecting a suitable molecular combination can directionally generate a composite hybrid SE I membrane.

[0069] Furthermore, the use of this method can effectively reduce the amount of experiments, improve the development efficiency of this type of electrolyte, and screen out electrolytes with better performance.

[0070] Embodiment 2

[0071] See also Figure 2 , Figure 2 is a schematic diagram of the structure of a battery electrolyte design device disclosed in an embodiment of the present application, such as Figure 2 As shown, the device of the embodiment of the present application includes the following functional modules:

[0072] A first screening module 201 is used to screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode;

[0073] The second screening module 202 is used to determine molecules that meet the screening conditions of the composite additive based on the quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the screening conditions of the composite additive, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode;

[0074] Building module 203 is used to design a target battery electrolyte based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte.

[0075] The device of the embodiment of the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode. On the other hand, it can determine the molecules that meet the composite additive screening conditions based on the quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode. In this way, the target battery electrolyte can be designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte, so that the target battery electrolyte is a battery electrolyte with both oxidation stability and reduction stability, thereby meeting the application requirements of high voltage rate. On the other hand, the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, which can effectively reduce the amount of experiments, thereby reducing research and development costs and shortening the research and development cycle.

[0076] It should be noted that for other detailed descriptions of the device in the embodiment of the present application, please refer to the relevant description of the embodiment of the present application, and the embodiment of the present application will not go into details.

[0077] Embodiment 3

[0078] See also Figure 3 , Figure 3 is a schematic diagram of the structure of an electronic device disclosed in an embodiment of the present application, such as Figure 3 As shown, the electronic device of the embodiment of the present application includes:

[0079] processor 301; and,

[0080] The memory 302 is configured to store machine-readable instructions, and when the instructions are executed by the processor 301, the battery electrolyte design method as described in any of the aforementioned embodiments is executed.

[0081] The electronic device of the embodiment of the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database by executing the battery electrolyte design method, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the positive electrode of the battery. On the other hand, it can determine the molecules that meet the composite additive screening conditions based on the quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the negative electrode of the battery. In this way, the target battery electrolyte can be designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte, so that the target battery electrolyte is a battery electrolyte with both oxidation stability and reduction stability, thereby meeting the application requirements of high voltage rate. On the other hand, the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, which can effectively reduce the amount of experiments, thereby reducing research and development costs and shortening the research and development cycle.

[0082] Embodiment 4

[0083] An embodiment of the present application discloses a storage medium, wherein the storage medium stores a computer program, and the computer program is executed by a processor as a battery electrolyte design method as described in any of the aforementioned implementations.

[0084] The storage medium of the embodiment of the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database by executing the battery electrolyte design method, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the positive electrode of the battery. On the other hand, it can determine the molecules that meet the composite additive screening conditions based on the quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the negative electrode of the battery. In this way, the target battery electrolyte can be designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte, so that the target battery electrolyte is a battery electrolyte with both oxidation stability and reduction stability, thereby meeting the application requirements of high voltage rate. On the other hand, the present application can screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, which can effectively reduce the amount of experiments, thereby reducing research and development costs and shortening the research and development cycle.

[0085] In the embodiments provided in the present application, it should be understood that the disclosed devices and methods can be implemented in other ways. The device embodiments described above are merely schematic. For example, the division of units is only a logical function division. There may be other division methods in actual implementation. For example, multiple units or components can be combined or integrated into another system, or some features can be ignored or not executed. Another point is that the mutual coupling or direct coupling or communication connection shown or discussed can be through some communication interfaces, and the indirect coupling or communication connection of devices or units can be electrical, mechanical or other forms.

[0086] In addition, the units described as separate components may or may not be physically separated, and the components shown as units may or may not be physical units, that is, they may be located in one place or distributed on multiple network units. Some or all of the units may be selected according to actual needs to achieve the purpose of the solution of this embodiment.

[0087] Furthermore, the functional modules in the various embodiments of the present application may be integrated together to form an independent part, or each module may exist separately, or two or more modules may be integrated to form an independent part.

[0088] It should be noted that if the function is implemented in the form of a software function module 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 application can be essentially or partly embodied in the form of a software product that contributes to the prior art, and the computer software product is stored in a storage medium, including several instructions to enable a computer device (which can be a personal computer, a server, or a network device, etc.) to perform all or part of the steps of the various embodiments of the present application. The aforementioned storage medium includes: various media that can store program codes, such as a USB flash drive, a mobile hard disk, a read-only memory (ROM), a random access memory (RAM), a disk or an optical disk.

[0089] In this document, relational terms such as first and second, etc. are used merely to distinguish one entity or operation from another entity or operation, but do not necessarily require or imply any such actual relationship or order between these entities or operations.

[0090] The above are only embodiments of the present application and are not intended to limit the scope of protection of the present application. For those skilled in the art, the present application may have various modifications and variations. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present application shall be included in the scope of protection of the present application.

Claims

1. A battery electrolyte design method, characterized in that: The method comprises: Screening out molecules that meet the main solvent screening conditions based on a battery electrolyte molecule database, and determining a high oxidation potential solvent of a target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode; Determine molecules that meet the composite additive screening conditions based on a quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the composite additive screening conditions, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode; The target battery electrolyte is designed based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte.

2. The method according to claim 1, characterized in that The molecules satisfying the main solvent screening conditions are molecules having an oxidation potential greater than or equal to that of ethyl methyl fluorocarbonate and an electrical conductivity greater than or equal to that of ethyl methyl carbonate.

3. The method according to claim 2, characterized in that The high oxidation potential solvent of the target battery electrolyte includes fluorinated carboxylates, fluorinated carbonates, fluorinated nitriles, and fluorinated sulfones.

4. The method according to claim 1, characterized in that The method of determining molecules that meet the screening conditions of the composite additive based on a quantum chemical calculation algorithm includes: Calculating the adiabatic electron affinity of the candidate molecule and the vertical electron affinity of the candidate molecule based on the quantum chemical calculation algorithm; Calculating the difference between the adiabatic electron affinity of the candidate molecule and the perpendicular electron affinity of the candidate molecule, and determining the reorganization energy of the candidate molecule based on the difference; The molecules whose difference between the reorganization energy and the reorganization energy of the ethylene carbonate is within a preset range and whose adiabatic electron affinity is more negative than the adiabatic electron affinity of the ethylene carbonate are taken as the molecules meeting the screening conditions of the composite additive.

5. The method according to claim 4, characterized in that The molecules satisfying the screening conditions of the composite additive include propane sultone and its derivatives, phosphate lactone and its derivatives, silane and its derivatives.

6. The method according to claim 5, characterized in that The composite film-forming additive of the target battery electrolyte is a molecular combination of two or more of propane sultone and its derivatives, phosphate lactone and its derivatives, and silane and its derivatives.

7. The method according to claim 6, characterized in that The target battery electrolyte also includes lithium salt LiPF6.

8. A battery electrolyte design device, characterized in that: The device comprises: A first screening module, used to screen out molecules that meet the main solvent screening conditions based on the battery electrolyte molecule database, and determine the high oxidation potential solvent of the target battery electrolyte based on the molecules that meet the main solvent screening conditions, wherein the high oxidation potential solvent of the target battery electrolyte is used to stabilize the oxidation stability of the battery positive electrode; A second screening module is used to determine molecules that meet the screening conditions of the composite additive based on a quantum chemical calculation algorithm, and determine the composite film-forming additive of the target battery electrolyte based on the molecules that meet the screening conditions of the composite additive, wherein the composite film-forming additive of the target battery electrolyte is used to stabilize the reduction stability of the battery negative electrode; A building block is provided for designing the target battery electrolyte based on the composite film-forming additive of the target battery electrolyte and the high oxidation potential solvent of the target battery electrolyte.

9. An electronic device, characterized in that: include: processor; as well as A memory configured to store machine-readable instructions, which, when executed by the processor, execute the battery electrolyte design method as described in any one of claims 1-7.

10. A storage medium, characterized in that: The storage medium stores a computer program, and the computer program is executed by a processor to implement the battery electrolyte design method according to any one of claims 1 to 7.

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