化学反应网络解释了离子电池中的气体演变机制
Evan Walter Clark Spotte-Smith1,2, Samuel M Blau3, Daniel Barter3
1Materials Science Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States.
Journal of the American Chemical Society
|May 26, 2023
概括
研究人员结合了计算模型和实验技术来了解离子电池中的电解质分解. 这种方法确定了电解质分解的关键气体产物,改善了电池寿命的预测.
科学领域:
- 电化学
- 材料科学
- 计算化学
背景情况:
- 对于金属离子电池等技术来说,描述失衡的电化学反应机制是一项挑战,但至关重要.
- 电解质降解显著影响电极被动化和电池的整体循环寿命.
研究的目的:
- 开发一种可靠的方法来阐明电化学反应和电解质分解途径.
- 通过结合理论和实验方法,研究离子电池电解质模型的气体演变.
主要方法:
- 使用基于密度函数理论 (DFT) 的计算化学反应网络 (CRN) 分析.
- 使用微分电化学质谱 (DEMS) 来研究气体演变.
- 结合自动化CRN分析与DEMS数据进行简单的解释.
主要成果:
- 确定了水 (H2O),乙烯 (C2H4) 和甲醇 (CH3OH) 作为二甲 (G2) 分解的主要气体产物.
- DFT分析阐明了驱动G2分解的基本机制.
- 发现TFSI-离子在电极上具有反应性,但对气体进化没有显著的贡献.
结论:
- 集成的 DFT-CRN 和 DEMS 方法有效地描述了未知的电解质分解产物和途径.
- 这种方法为预测和减轻储能系统中的电解质降解提供了强大的工具.
- 更好地了解电解质稳定性是提高离子电池性能和寿命的关键.
更多相关视频
07:55Elemental-sensitive Detection of the Chemistry in Batteries through Soft X-ray Absorption Spectroscopy and Resonant Inelastic X-ray Scattering
Published on: April 17, 2018
12.8K
08:42In Situ Gas Analysis and Fire Characterization of Lithium-Ion Cells During Thermal Runaway Using an Environmental Chamber
Published on: March 31, 2023
2.2K
相关概念视频
Batteries and Fuel Cells
27.8K
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...
27.8K
Voltaic/Galvanic Cells
57.9K
Spontaneous Chemical Reactions
Spontaneous redox reactions occur abundantly in nature. The chemical reaction occurring in a disposable AA battery powering our remote controls is one such example of a spontaneous redox reaction. Another example is the immersion of coiled copper wire into an aqueous silver nitrate solution. The reaction shows a gradual, visually impressive color change from colorless to bright blue and the formation of a grey precipitate on the copper wire. In this experiment,...
Spontaneous redox reactions occur abundantly in nature. The chemical reaction occurring in a disposable AA battery powering our remote controls is one such example of a spontaneous redox reaction. Another example is the immersion of coiled copper wire into an aqueous silver nitrate solution. The reaction shows a gradual, visually impressive color change from colorless to bright blue and the formation of a grey precipitate on the copper wire. In this experiment,...
57.9K
Chemical Equations
63.7K
Chemical equations represent the identities and relative quantities of substances involved in a chemical reaction. The substances undergoing reaction are called reactants, and their formulas are placed on the left side of the equation. The substances generated by the reaction are called products, and their formulas are placed on the right side of the equation. Plus signs (+) separate individual reactant and product formulas, and an arrow (→) separates the reactant and product (left and...
63.7K
Acids, Bases and Neutralization Reactions
55.0K
An acid-base reaction is one in which a hydrogen ion, H+, is transferred from one chemical species to another. Such reactions are of central importance to numerous natural and technological processes, ranging from the chemical transformations within cells or lakes and oceans to the industrial-scale production of fertilizers, pharmaceuticals, and other substances essential to the society.
55.0K
Reaction Mechanisms
26.0K
Chemical reactions often occur in a stepwise fashion, involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs.
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
26.0K
Electrolysis
26.9K
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...
26.9K
