CN-122024946-A - Performance evaluation method, device and equipment for two-dimensional MXene material for lithium ion battery thermal runaway gas detection and storage medium

CN122024946ACN 122024946 ACN122024946 ACN 122024946ACN-122024946-A

Abstract

The application discloses a performance evaluation method, a device, equipment and a storage medium of a two-dimensional MXene material for lithium ion battery thermal runaway gas detection, and relates to the technical field of simulation, wherein the performance evaluation method of the two-dimensional MXene material for lithium ion battery thermal runaway gas detection comprises the steps of acquiring first structural data of a target two-dimensional MXene material and second structural data of a plurality of gas molecules to be detected released by the lithium ion battery thermal runaway; the method comprises the steps of obtaining adsorption structure data, adsorption energy data and charge transfer quantity data through calculation, calculating charge density difference data, work function data, crystal track Hamiltonian layout function data and occupation function data according to the adsorption structure data, and generating an evaluation result of the target two-dimensional MXene material on the adsorption performance and selectivity of gas molecules to be detected. The application can improve the evaluation accuracy of the performance of the lithium ion battery thermal runaway gas detection material.

Inventors

CHEN DACHANG
ZHANG LEWEI
YANG AIJUN
CHU JIFENG
WANG XIAOHUA

Assignees

武汉轻工大学

Dates

Publication Date: 20260512
Application Date: 20251231

Claims (10)

1. A performance evaluation method of a two-dimensional MXene material for thermal runaway gas detection of a lithium ion battery, the method comprising: acquiring first structural data of a target two-dimensional MXene material and second structural data of a plurality of gas molecules to be detected released by the lithium ion battery in a thermal runaway manner; Calculating adsorption structure data, adsorption energy data and charge transfer amount data according to the first structure data and the second structure data; calculating charge density difference data, work function data, crystal track Hamiltonian layout function data and occupation function data according to the adsorption structure data; And generating an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material on the gas molecules to be detected based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbit Hamiltonian layout function data and the occupation function data.
2. The method of claim 1, wherein the target two-dimensional MXene material comprises a modified MXene material having a transition metal monoatomic active site on a surface thereof, the step of obtaining first structural data of the target two-dimensional MXene material comprising: constructing a substrate model with single-layer crystals composed of molybdenum, titanium, carbon and oxygen elements; replacing oxygen atoms with platinum atoms or palladium atoms at surface sites of the substrate model, and constructing a modified MXene material model with transition metal monoatomic doping on the surface; And obtaining first structural data according to the modified MXene material model.
3. The method of claim 1, wherein the step of calculating adsorption structure data, adsorption energy data, and charge transfer amount data from the first structure data and the second structure data comprises: Based on the first structural data and the second structural data, constructing an initial adsorption model for adsorbing the gas molecules to be detected by the target two-dimensional MXene material; performing geometric structure optimization calculation on the initial adsorption model to obtain adsorption structure data; calculating adsorption energy data according to the total energy in the adsorption structure data, the first energy in the first structure data and the second energy in the second structure data; and calculating charge transfer amount data between the gas molecules to be detected and the target two-dimensional MXene material based on the adsorption structure data.
4. The method of claim 3, wherein the step of performing geometry optimization calculations on the initial adsorption model to obtain adsorption structure data comprises: Receiving an energy convergence threshold, an atomic stress convergence threshold and a displacement convergence threshold; And adopting a generalized gradient approximation frame, and carrying out iterative computation on the initial adsorption model by taking the energy convergence threshold, the atomic stress convergence threshold and the displacement convergence threshold as geometric optimization termination conditions to obtain adsorption structure data.
5. The method of claim 1, wherein the step of calculating charge density difference data, work function data, crystal orbit hamiltonian layout function data, and occupation function data from the adsorption structure data comprises: Determining total charge density according to the adsorption structure data, acquiring second charge density corresponding to the first charge density and the second charge density corresponding to the first structure data, and obtaining charge density difference data according to the total charge density, the first charge density and the second structure data; Obtaining work function data according to vacuum energy level energy and fermi energy level energy corresponding to the adsorption structure data and according to calculation of the vacuum energy level energy and the fermi energy level energy; Calculating a crystal track Hamiltonian layout function between a target adsorption atom in the gas molecule to be detected and a transition metal monoatomic active site in the target two-dimensional MXene material based on the adsorption structure data, and integrating the crystal track Hamiltonian layout function to obtain crystal track Hamiltonian layout function data; And calculating the occupation probability of the gas molecules to be detected on the surface active sites of the material under the conditions of preset temperature and preset air pressure based on the adsorption energy data, and obtaining occupation function data according to the occupation probability.
6. The method of claim 5, wherein the step of calculating the probability of occupation of the gas molecules to be measured on the surface active sites of the material at a predetermined temperature and a predetermined gas pressure based on the adsorption energy data comprises: calculating gibbs free energy of adsorption of each gas molecule to be detected on the surface of the target two-dimensional MXene material according to the adsorption energy data; Calculating adsorption equilibrium constants corresponding to the gas molecules to be detected based on the Gibbs free energy and the preset temperature; And calculating the occupation probability of each gas molecule to be detected in the active site under the condition of competitive adsorption of various gases based on the adsorption equilibrium constant and the preset air pressure.
7. The method of claim 1, wherein the step of generating an evaluation result of the adsorption performance and the selectivity of the target two-dimensional MXene material to the gas molecule under test based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbit hamiltonian layout function data, and the occupation function data comprises: according to the adsorption energy data and the crystal orbit Hamiltonian layout function data, evaluating the chemical bond strength of the target two-dimensional MXene material and the gas molecules to be tested to obtain a first evaluation result; According to the charge transfer amount data and the charge density difference data, evaluating the electron transfer condition in the adsorption process to obtain a second evaluation result; According to the work function data, evaluating the change of the target two-dimensional MXene material in the capacity of binding electrons before and after adsorbing different gas molecules to be tested, so as to obtain a third evaluation result; according to the occupation function data, evaluating the preferential adsorption selectivity of the target two-dimensional MXene material on a plurality of gas molecules to be tested under the conditions of preset temperature and preset air pressure to obtain a fourth evaluation result; And generating an evaluation result of the adsorption performance and the selectivity of the target two-dimensional MXene material on the gas molecules to be tested by the first evaluation result, the second evaluation result, the third evaluation result and the fourth evaluation result.
8. A performance evaluation device for two-dimensional MXene material for thermal runaway gas detection of lithium ion batteries, characterized in that the device comprises: the acquisition module is used for acquiring first structural data of the target two-dimensional MXene material and second structural data of a plurality of gas molecules to be detected released by the lithium ion battery in a thermal runaway manner; The calculation module is used for calculating adsorption structure data, adsorption energy data and charge transfer quantity data according to the first structure data and the second structure data; the determining module is used for calculating charge density difference data, work function data, crystal track Hamiltonian layout function data and occupation function data according to the adsorption structure data; The evaluation module is used for generating an evaluation result of the adsorption performance and the selectivity of the target two-dimensional MXene material to the gas molecules to be detected based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbit Hamiltonian layout function data and the occupation function data.
9. A performance evaluation device for a two-dimensional MXene material for thermal runaway gas detection of a lithium ion battery, characterized in that the device comprises a memory, a processor and a computer program stored on the memory and executable on the processor, the computer program being configured to implement the steps of the performance evaluation method for a two-dimensional MXene material for thermal runaway gas detection of a lithium ion battery according to any of claims 1 to 7.
10. A storage medium, characterized in that the storage medium is a computer-readable storage medium, on which a computer program is stored, which computer program, when being executed by a processor, implements the performance evaluation method of the two-dimensional MXene material for thermal runaway gas detection of a lithium ion battery according to any one of claims 1 to 7.

Description

Performance evaluation method, device and equipment for two-dimensional MXene material for lithium ion battery thermal runaway gas detection and storage medium Technical Field The application relates to the technical field of simulation, in particular to a performance evaluation method, a device, equipment and a storage medium for two-dimensional MXene material for lithium ion battery thermal runaway gas detection. Background The thermal runaway of the lithium ion battery can release characteristic gases such as hydrogen, carbon monoxide and the like, and early detection of the lithium ion battery depends on a high-performance gas sensing material. Two-dimensional materials, represented by two-dimensional transition metal carbonitrides (MXene), are potential candidates, but their gas-sensitive properties are often modified by doping or the like to meet the requirements. Currently, the performance evaluation of such modified materials relies mainly on experiments, lacking a method to predict their interactions with gases from a microscopic level system and to evaluate the performance accurately. Therefore, how to improve the accuracy of evaluating the performance of the thermal runaway gas detection material of the lithium ion battery is still a problem to be solved. The foregoing is provided merely for the purpose of facilitating understanding of the technical solutions of the present application and is not intended to represent an admission that the foregoing is prior art. Disclosure of Invention The application mainly aims to provide a performance evaluation method, a device, equipment and a storage medium for a two-dimensional MXene material for detecting thermal runaway gas of a lithium ion battery, which aim to solve the technical problem of how to improve the evaluation accuracy of the performance of the thermal runaway gas detection material of the lithium ion battery. In order to achieve the above object, the present application provides a performance evaluation method of a two-dimensional MXene material for thermal runaway gas detection of a lithium ion battery, the method comprising: acquiring first structural data of a target two-dimensional MXene material and second structural data of a plurality of gas molecules to be detected released by the lithium ion battery in a thermal runaway manner; Calculating adsorption structure data, adsorption energy data and charge transfer amount data according to the first structure data and the second structure data; calculating charge density difference data, work function data, crystal track Hamiltonian layout function data and occupation function data according to the adsorption structure data; And generating an evaluation result of the adsorption performance and selectivity of the target two-dimensional MXene material on the gas molecules to be detected based on the adsorption energy data, the charge transfer amount data, the charge density difference data, the work function data, the crystal orbit Hamiltonian layout function data and the occupation function data. In one embodiment, the target two-dimensional MXene material comprises a modified MXene material with a transition metal monoatomic active site on the surface, and the step of acquiring the first structural data of the target two-dimensional MXene material comprises the following steps: constructing a substrate model with single-layer crystals composed of molybdenum, titanium, carbon and oxygen elements; replacing oxygen atoms with platinum atoms or palladium atoms at surface sites of the substrate model, and constructing a modified MXene material model with transition metal monoatomic doping on the surface; And obtaining first structural data according to the modified MXene material model. In an embodiment, the step of calculating adsorption structure data, adsorption energy data and charge transfer amount data according to the first structure data and the second structure data includes: Based on the first structural data and the second structural data, constructing an initial adsorption model for adsorbing the gas molecules to be detected by the target two-dimensional MXene material; performing geometric structure optimization calculation on the initial adsorption model to obtain adsorption structure data; calculating adsorption energy data according to the total energy in the adsorption structure data, the first energy in the first structure data and the second energy in the second structure data; and calculating charge transfer amount data between the gas molecules to be detected and the target two-dimensional MXene material based on the adsorption structure data. In an embodiment, the step of performing geometry optimization calculation on the initial adsorption model to obtain adsorption structure data includes: Receiving an energy convergence threshold, an atomic stress convergence threshold and a displacement convergence threshold; And adopting a generalized gradient approximation frame, a