Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution-Reference-Cited by-同舟云学术

Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution

Published:2016 Issue:34 Volume:18 Page:23607-23612
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cui Wei¹²³⁴,Lansac Yves⁵⁶⁷⁸,Lee Hochun⁹¹⁰¹¹⁴,Hong Seung-Tae⁹¹⁰¹¹⁴,Jang Yun Hee¹²³⁴⁹

Affiliation:

1. School of Materials Science and Engineering

2. Gwangju Institute of Science and Technology (GIST)

3. Gwangju 61005

4. Korea

5. GREMAN, UMR 7347

6. Université François Rabelais

7. 37200 Tours

8. France

9. Department of Energy Systems Engineering

10. Daegu Gyeongbuk Institute of Science and Technology (DGIST)

11. Daegu 42988

Abstract

Li⁺/Li⁰ solvation free energy in the ethylene carbonate (EC) electrolyte calculated by density functional theory combined with a hybrid solvation model.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP01667G

Reference39 articles.

1. Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries

2. Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics

3. Solvation of Lithium Ions in Mixed Organic Electrolyte Solutions by Electrospray Ionization Mass Spectroscopy

4. Understanding Li+–Solvent Interaction in Nonaqueous Carbonate Electrolytes with 17O NMR

5. Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6

Cited by 42 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Stabilizing lithium metal electrodes through specific adsorption and regulated solvation structure;Cell Reports Physical Science;2024-06

2. 3D Crown Ether Covalent Organic Framework as Interphase Layer toward High‐Performance Lithium Metal Batteries;Advanced Materials;2024-02-16

3. Electronic interaction between dimethyl carbonate and Li⁺ studied by attenuated total reflectance far-ultraviolet spectroscopy;Chemical Communications;2024

4. Binding of Li⁺ to Negatively Charged and Neutral Ligands in Polymer Electrolytes;The Journal of Physical Chemistry Letters;2023-11-06

5. Accurate Calculation of Solvation Properties of Lithium Ions in Nonaqueous Solutions;The Journal of Physical Chemistry B;2023-09-07