电解质设计的计算方法,用于先进的离子电池
Shuang Wan1,2, Shunshun Zhao2, Weiting Ma2
1School of Chemistry and Chemical Engineering, Henan University of Technology, Zhengzhou 450001, China. wans@haut.edu.cn.
概括
理论计算为优化离子电池电解质提供了强大的见解. 这篇评论详细介绍了量子化学,分子动力学和高通量模拟,用于电解质组件设计和协同效应.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 电化学 电化学 电化学
背景情况:
- 理论计算对于设计先进的离子电池电解质至关重要.
- 缺乏对原子和分子尺度上的成分相互作用的全面理解.
- 优化电解质配方需要更深入地了解协同效应.
研究的目的:
- 审查在离子电池电解质设计中的理论计算的应用.
- 阐明电解质组件的设计原则和协同效应.
- 讨论各种模拟方法的功能和局限性.
主要方法:
- 量子化学用于盐的选择,添加剂的设计和反应机制.
- 分子动力学模拟用于溶解,相间形成和树突成长.
- 高通量模拟用于选功能性电解质.
主要成果:
- 对盐和添加剂设计的量子化学应用的详细见解.
- 分子动力学模拟揭示了溶解结构和树抑制机制.
- 高通量选加速了新型电解质组件的发现.
结论:
- 理论计算是合理的电解质设计不可或缺的工具.
- 将原子尺度的理解与宏观性能相结合是关键.
- 未来的研究应该专注于整合各种模拟技术,以实现全面的电解质优化.
相关概念视频
Electrogravimetric Analysis: Overview
160
Electrogravimetric analysis measures the weight of an analyte deposited electrolytically onto a suitable working electrode. This method involves applying a potential to a pre-weighed electrode submerged in a solution, which results in the desired substance being deposited through reduction at the cathode or oxidation at the anode. The electrode's weight is recorded after deposition, and the difference in weight gives the analyte's weight in the solution.
To test the completeness of the...
To test the completeness of the...
160
Interfacial Electrochemical Methods: Overview
200
Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
200
Electrolysis
25.7K
In a galvanic cell, the electrical work is done by a redox system on its surroundings as electrons produced by the spontaneous redox reactions are transferred through an external circuit. Alternatively, an external circuit does work on a redox system by imposing a voltage sufficient to drive an otherwise nonspontaneous reaction in a process known as electrolysis. For instance, recharging a battery involves the use of an external power source to drive the spontaneous (discharge) cell reaction in...
25.7K
Controlled-Potential Coulometry: Electrolytic Methods
99
Controlled-potential coulometry, also known as potentiostatic coulometry, employs a three-electrode system in which the working electrode's potential is precisely regulated using a potentiostat. Platinum working electrodes are utilized for positive potentials, while mercury pool electrodes are favored for extremely negative potentials. The platinum counter electrode is separated from the analyte using a membrane or salt bridge to avoid interference in the analysis.
The chosen potential...
The chosen potential...
99
Electrolyte and Nonelectrolyte Solutions
61.9K
Substances that undergo either a physical or a chemical change in solution to yield ions that can conduct electricity are called electrolytes. If a substance yields ions in solution, that is, if the compound undergoes 100% dissociation, then the substance is a strong electrolyte. Complete dissociation is indicated by a single forward arrow. For example, water-soluble ionic compounds like sodium chloride dissociate into sodium cations and chloride anions in aqueous solution.
61.9K
Batteries and Fuel Cells
26.7K
A battery is a galvanic cell that is used as a source of electrical power for specific applications. Modern batteries exist in a multitude of forms to accommodate various applications, from tiny button batteries such as those that power wristwatches to the very large batteries used to supply backup energy to municipal power grids. Some batteries are designed for single-use applications and cannot be recharged (primary cells), while others are based on conveniently reversible cell reactions that...
26.7K


