对于Na-Ion固态电解质的有希望的Na超离子导体的选平台.
Juo Kim1, Seungpyo Kang1, Kyoungmin Min1
1School of Mechanical Engineering, Soongsil University, 369 Sangdo-ro, Dongjak-gu, Seoul 06978, Republic of Korea.
ACS applied materials & interfaces
|July 27, 2023
概括
机器学习为固态电解质识别了有希望的超离子导体 (NASICON) 材料. 这种方法加速了先进的电池技术的发现,提高了安全性和性能.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 计算化学的计算化学
背景情况:
- 离子 (Na-ion) 电池为离子电池提供了经济高效且丰富的替代品.
- 纳离子电池中的固体电解质增强了安全性和能量密度,但往往表现出比液体电解质更低的离子导电性.
- 开发高性能固体电解质对于下一代电池技术至关重要.
研究的目的:
- 开发一种机器学习模型,用于识别具有高离子导电性的新超离子导体 (NASICON) 材料.
- 为了加速发现和验证纳离子电池的固态电解质.
主要方法:
- 利用机器学习,特别是梯度增强算法,对3573个NASICON结构进行分类.
- 根据化学描述符 (如Na含量,元素半径和电子阴性) 设计了新的特征.
- 使用密度函数理论 (DFT) 和初始分子动力学 (AIMD) 模拟,验证了有前途的候选人.
主要成果:
- 在NASICON材料的分类中获得了84.2%的平均预测准确度.
- 确定了四种新的纳西康化合物 (Na3YTaSi2PO12,Na3HfZrSi2PO12,Na3LaTaSi2PO12和Na3ScTaSi2PO12),它们具有潜在的高离子导电性.
- 证实了预测材料的热力学稳定性和有利的离子导电性.
结论:
- 机器学习方法有效地识别了固态电解质的高性能NASICON材料.
- 经过验证的化合物代表了推进Na-ion电池技术的有希望的候选人.
- 这项工作为在固态电池中加速发现材料铺平了道路.
相关概念视频
Qualitative Analysis
22.4K
For solutions containing mixtures of different cations, the identity of each cation can be determined by qualitative analysis. This technique involves a series of selective precipitations with different chemical reagents, each reaction producing a characteristic precipitate for a specific group of cations. Metal ions within a group are further separated by varying the pH, heating the mixture to redissolve a precipitate, or adding other reagents to form complex ions.
For instance, group IV...
For instance, group IV...
22.4K
Roles of Electrolytes: Sodium and Potassium
495
Sodium plays a crucial role in maintaining fluid and electrolyte balance and overall bodily homeostasis. Sodium balance is primarily regulated by kidney function, which adjusts sodium elimination to match dietary intake and maintain proper electrolyte levels. Sodium is the most abundant cation in the extracellular fluid (ECF) and is found in salts such as sodium chloride (NaCl) and sodium bicarbonate (NaHCO3). Although cellular plasma membranes are relatively impermeable to sodium, its role in...
495
Molecular and Ionic Solids
17.2K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.2K
Ionic Strength: Overview
1.5K
The ionic strength of a solution is a quantitative way of expressing the total electrolyte concentration of a solution. This concept was first introduced in 1921 by two American physical chemists, Gilbert N. Lewis and Merle Randall, while describing the activity coefficient of strong electrolytes. During the calculation of ionic strength (I or μ), all the cations and anions are considered. However, the concentration (c) of an ion with a greater charge number (z) has a greater contribution...
1.5K
Precipitation of Ions
28.0K
Predicting Precipitation
The equation that describes the equilibrium between solid calcium carbonate and its solvated ions is:
The equation that describes the equilibrium between solid calcium carbonate and its solvated ions is:
28.0K
Ionic Strength: Effects on Chemical Equilibria
1.5K
The addition of an inert ionic compound increases the solubility of a sparingly soluble salt. For example, adding potassium nitrate to a saturated solution of calcium sulfate significantly enhances the solubility of calcium sulfate. Le Châtelier's principle cannot predict this shift in the equilibrium. Instead, this could be explained in terms of changes in the effective concentration of the ions in solution in the presence of added inert salt.
In this solution, the primary...
In this solution, the primary...
1.5K


