Search

CN-121999923-A - Component design method of vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity

CN121999923ACN 121999923 ACN121999923 ACN 121999923ACN-121999923-A

Abstract

The invention relates to a component design method of a vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity, which can realize the component design of the vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity through the steps of acquiring data, preprocessing the data, dividing a data set, establishing a fitting model and designing alloy components.

Inventors

  • JIANG LIJUN
  • WU YUANFANG
  • WANG SHAOHUA
  • GUO XIUMEI
  • MI JING
  • HAO LEI
  • FU YANYAN

Assignees

  • 有研工程技术研究院有限公司

Dates

Publication Date
20260508
Application Date
20251231

Claims (10)

  1. 1. A component design method of a vanadium-based hydrogen storage alloy with high reversible hydrogen storage amount comprises the following steps: 1) Acquiring an original data set, namely acquiring alloy data of m hydrogen storage alloys; 2) Obtaining a standard data set, namely calculating a corresponding electron-gap product eK according to the original data set obtained in the step 1); The tetrahedral gap radius s T , the octahedral gap radius s O , the average atomic radius r m , the valence electron concentration e, the gap factor K and the electron-gap product eK of the hydrogen storage alloy, and the reversible hydrogen storage quantity of the corresponding alloy form a standard data set, wherein the calculation formula is as follows: , Wherein, C i and r i represent the atomic percent and the atomic radius of the ith component in the alloy, a represents the lattice constant of the alloy, Z i represents the valence electron number of the ith component in the alloy; 3) Constructing a prediction model, namely constructing a scatter diagram of the corresponding relation between eK and reversible hydrogen storage capacity C de , performing parabolic fitting on data points, and constructing a fitting model of a quadratic polynomial fitting function related to eK-C de ; 4) Alloy composition optimization, namely obtaining a target eK value of the alloy with the target reversible hydrogen storage capacity based on a predictive model of a quadratic polynomial fitting equation; 5) And determining alloy components, namely selecting a component range of experimental research of the V-based alloy, establishing a corresponding table of the alloy components and the eK predicted value by adopting Vegard's law, determining the alloy components according to a target eK value, and performing experimental verification.
  2. 2. The composition design method of the vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity according to claim 1, wherein the alloy with the target reversible hydrogen storage capacity in the step 4) has the optimal reversible hydrogen storage capacity in a prediction model, the target eK value comprises an eK value corresponding to the optimal reversible hydrogen storage capacity in the prediction model, and the deviation of the target eK value and the eK value corresponding to the optimal reversible hydrogen storage capacity is controlled within 10%.
  3. 3. The method for designing components of a vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity according to claim 1 or 2, wherein the target eK value in step 4) ranges from 2.16 to 2.22, preferably from 2.18 to 2.20.
  4. 4. The method for designing components of a vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity according to claim 1, wherein the step of experimental verification comprises the steps of preparing a hydrogen storage alloy sample with predicted components in step 5), experimental testing the actual hydrogen storage capacity of the hydrogen storage alloy sample, comparing the actual hydrogen storage capacity with the predicted hydrogen storage capacity of the hydrogen storage alloy, and if the predicted hydrogen storage capacity does not meet the preset error requirement, adjusting parameters of the fitting model in step 3), and repeating the steps 3) to 4) until the predicted error requirement is met; Optionally, the error is evaluated using any one or more of the group of mean square error MAE, mean absolute error MSE, goodness of fit R 2 ; Optionally, the composition may be used in combination with, the MSE is less than or equal to 0.1, and the MSE is less than or equal to 0.02; ≥0.85。
  5. 5. The method for designing components of a vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity according to claim 1, wherein the alloy data in step 1) is selected from any one or a combination of two or more of the group consisting of chemical composition of the alloy, hydrogen storage capacity of the alloy, and lattice constant of the alloy.
  6. 6. The method for designing components of a vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity according to claim 1, wherein the parameters of the fitting model in the step 3) include fitting a quadratic term coefficient a, fitting a first order term coefficient b, and fitting a constant c.
  7. 7. The composition design method of a vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity according to claim 1, wherein m is a positive integer between 100 and 500.
  8. 8. The method for designing components of a vanadium-based hydrogen storage alloy with a high reversible hydrogen storage amount as set forth in claim 1, wherein the hydrogen storage alloy comprises a vanadium-based hydrogen storage alloy including any one of a V-Ti-Cr-based alloy, a V-Ti-Fe-based alloy, and a V-Ti-Mn-based alloy.
  9. 9. The method for designing components of a vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity according to claim 1, wherein the fitting model in the step 3) is fitted by adopting different algorithm models, and the algorithm models are selected from any one or more of a linear model, a normal distribution model and a parabolic model.
  10. 10. A vanadium-based hydrogen storage alloy having a high reversible hydrogen storage amount obtained by the method of any one of claims 1 to 9.

Description

Component design method of vanadium-based hydrogen storage alloy with high reversible hydrogen storage capacity Technical Field The invention relates to the technical field of solid-state hydrogen storage, in particular to a component design method of a vanadium-based hydrogen storage alloy with high reversible hydrogen storage amount. Background Compared with commercial hydrogen storage alloys such as LaNi 5、TiFe、TiMn2 series, the vanadium-based hydrogen storage alloy has higher hydrogen storage capacity, and the reversible hydrogen storage capacity at room temperature can reach more than 2.3 weight percent. However, the vanadium-based hydrogen storage alloy is limited by the high cost of pure metal vanadium, and the vanadium-based hydrogen storage alloy still cannot be applied on a large scale. Researchers have attempted to replace pure metal vanadium with inexpensive commercial vanadium iron intermediate alloys to obtain vanadium-based hydrogen storage alloys that have both performance and cost advantages, with V-Ti-Fe and V-Ti-Cr-Fe based alloys being more typical representatives, but low cost vanadium-based hydrogen storage alloys that are beneficial based on overall performance have not been reported. The hydrogen storage performance of the titanium-vanadium hydrogen storage alloy is not only limited by a crystal structure, but also closely related to factors such as an electronic structure, bulk modulus and the like of the alloy. At present, researchers have not uniformly considered the factors, but only study the influence of a single factor, so that the accuracy of material design is low, the development efficiency is low, and the alloy components with good performance still need to be obtained by continuous trial and error through an experimental method. The alloy design is also carried out by adopting a linear fitting method, and the error is below 37 percent, the performance prediction accuracy is low and the prediction of the effective hydrogen storage capacity with higher practicability is not involved, so that the development of a high-efficiency and accurate prediction model of the reversible hydrogen storage capacity of the low-cost vanadium-based hydrogen storage alloy is needed, and the application of the high-capacity vanadium-based hydrogen storage alloy is accelerated. Disclosure of Invention Aiming at the problems of low efficiency, high cost, less prediction means of reversible hydrogen storage capacity and the like of an empirical rule method adopted by the existing vanadium-based hydrogen storage alloy design, the invention adopts a quadratic polynomial fitting method based on a least square principle of a lattice structure and an electronic structure of the comprehensive alloy, innovatively extracts an electron-gap product eK, accurately and rapidly predicts the reversible hydrogen storage capacity of the vanadium-based hydrogen storage alloy through the fitting relation between the eK value of the alloy and the reversible hydrogen storage capacity, and further optimizes and experimentally verifies the alloy components with higher reversible hydrogen storage capacity by using a corresponding table of the eK value and the alloy components. The comprehensive factor method led out by the invention can rapidly position the component range of the high-capacity alloy, and provides a convenient means for developing the low-cost vanadium-based hydrogen storage alloy with more components, thereby improving the development and design efficiency of the high-capacity vanadium-based hydrogen storage alloy and reducing the development cost. Based on the above, the method for constructing the reversible hydrogen storage quantity prediction model of the vanadium-based hydrogen storage alloy provided by the invention specifically comprises the following steps: 1) Acquiring an original data set, namely acquiring alloy data of m hydrogen storage alloys; the alloy data is selected from any one or more than two of the following groups of chemical components of the alloy, hydrogen storage amount of the alloy and lattice constant of the alloy; The m is a positive integer of 100 to 500, preferably 100 to 300 or 300 to 400, and may be, for example ：500、490、480、470、460、450、440、430、420、410、400、390、380、370、360、350、340、330、320、310、300、290、280、270、260、250、240、230、220、210、200、190、180、170、160、150、140、130、120、110; The hydrogen storage amount comprises reversible hydrogen storage amount at 20-30 ℃, preferably 25 ℃; The hydrogen storage alloy comprises a vanadium-based hydrogen storage alloy, and can be, for example, a V-Ti-Cr series alloy, a V-Ti-Fe series alloy and a V-Ti-Mn series alloy; the alloy components comprise the element types and the element contents of the hydrogen storage alloy; the alloy composition, lattice structure and reversible hydrogen storage amount of each hydrogen storage alloy are a group of original data, and m groups of original data of m hydrogen storage alloys form an original data set;