Ignition Inhibition of Dialkyl Carbonate Solvents used in Lithium-Ion Batteries via Fluorination

锂离子电池在我们的日常生活中发挥着关键作用，对于将移动行业转变为后化石时代至关重要。这种电池中的离子传输通常通过电解质来促进，电解质需要在液体中的溶液来维持电荷转移。在这种情况下，碳酸盐是锂离子电池广泛使用的溶剂，但这些高度易燃的化合物在电池运行期间会造成威胁。机械、电或热应力可导致由碳酸盐溶剂提供燃料的电池起火。提高锂离子电池点火和防火安全性的一种有前途的方法是使用氟化碳酸酯溶剂。尽管它们具有降低着火倾向的潜力，但这些氟化碳酸酯的基本燃烧特性尚未得到彻底研究。在拟议的研究中，激波管和快速压缩机中的实验与从头计算相结合，将允许开发一致和验证的详细化学动力学模型，用于预测氟化碳酸二烷基酯的燃烧行为。将这种燃烧行为与非氟化的（即常规的）碳酸二烷基酯对应物的燃烧行为进行比较，以深入了解碳酸二烷基酯对燃烧化学的影响。对常规和氟化碳酸二甲酯、碳酸甲乙酯和碳酸二乙酯的理论、建模和实验研究将是第一次系统的研究，并将为溶剂设计过程增添关键内容，这是为当前安全锂离子电池日益增长的需求准备溶剂技术所必需的。

Lithium-ion batteries play a key role in our daily life and are essential for transforming the mobility sector towards a post-fossil era. The ion transport in such batteries is typically facilitated via electrolytes which require solution in a liquid to maintain charge transfer. In this context, carbonates are widely used solvents for lithium-ion batteries, yet these highly flammable compounds pose a thread during battery operation. Mechanical, electrical, or thermal stress can cause battery fires which are fueled by the carbonate solvents. A promising approach to improve the ignition and fire safety of lithium-ion batteries is the use of fluorinated carbonate solvents. Despite their potential for reducing ignition tendency, the fundamental combustion characteristics of these fluorinated carbonates are not yet thoroughly investigated. In the proposed research, experiments in a shock tube and a rapid compression machine in combination with ab initio calculations will allow developing consistent and validated detailed chemical kinetic models for predicting the combustion behavior of fluorinated dialkyl carbonates. This combustion behavior will be compared to that of the non-fluorinated, i.e. regular, dialkyl carbonate counterparts to gain an in-depth understanding of the effect of fluorination on the combustion chemistry. The proposed theoretical, modeling, and experimental research on regular and fluorinated dimethyl, ethyl methyl, and diethyl carbonate will be the first systematic investigation and will critically add to the solvent design process which is required to prepare current solvent technologies for the increasing demand for safe lithium-ion batteries.