Understanding the Role of Fluorination on the Interaction of Electrolytic Carbonates with Li+ through an Electronic Structure Approach,ChemistrySelect

当前位置： X-MOL 学术 › ChemistrySelect › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Understanding the Role of Fluorination on the Interaction of Electrolytic Carbonates with Li+ through an Electronic Structure Approach
ChemistrySelect ( IF 1.9 ) Pub Date : 2019-01-25 , DOI: 10.1002/slct.201803372
Anoop Kumar Kushwaha ₁ , Mihir Ranjan Sahoo ₁ , Saroj Kumar Nayak ₁

Affiliation

The donor‐acceptor orbital interaction between the unoccupied orbital of Li⁺ and the lone pair of oxygen atoms in the carbonyl group of Li⁺‐carbonate complexes shows significant decrease on fluorination. This has been investigated through molecular orbital formalism based density functional theory. The fluorination process lowers the binding energy (reduced up to 13.8 kcal/mol), and widens the HOMO‐LUMO gap (enhanced up to 0.7 eV), which is essential for achieving electrolytes with high potential window in Li‐ion battery. Furthermore, the impact of fluorination on few critical factors has been observed, i. e. dipole moment (drastic enhancement), IR spectra (most affected C=O vibrational mode shows blue shift in the spectra) and Raman active mode (carbonyl group stretching mode doublet ( $urn:x-wiley:23656549:media:slct201803372:slct201803372-math-0001$ ) shifted to higher frequency) which have been probed by vibrational frequency analysis.

中文翻译：

通过电子结构方法了解氟化在电解碳酸盐与Li +相互作用中的作用

所述空轨道的Li之间的施主-受主轨道相互作用⁺和孤对氧原子的Li的羰基在⁺碳酸盐复合物的氟化作用显着降低。这已经通过基于分子轨道形式主义的密度泛函理论进行了研究。氟化过程降低了结合能（降低至13.8 kcal / mol），并扩大了HOMO-LUMO间隙（增强至0.7 eV），这对于在锂离子电池中获得具有高电势窗口的电解质至关重要。此外，已经观察到氟化对几个关键因素的影响，即。e。偶极矩（急剧增强），IR光谱（受影响最大的C = O振动模式显示光谱中的蓝移）和拉曼活性模式（羰基拉伸模式doublet（ $缸：x-wiley：23656549：media：slct201803372：slct201803372-math-0001$ ）移至更高的频率）已通过振动频率分析进行了探查。

更新日期：2019-01-25

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南