Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF-Reference-Cited by-同舟云学术

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Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

Published:2012-03-09 Issue:11 Volume:116 Page:2978-2985
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Bedrov Dmitry¹,Smith Grant D.²,van Duin Adri C. T.³

Affiliation:

1. Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, United States

2. Wasatch Molecular, Inc., Salt Lake City, Utah 84103, United States

3. Department of Nuclear and Mechanical Engineering, Pennsylvania State University, State College, Pennsylvania 16802, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp210345b

Reference27 articles.

1. Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries

2. The Surface Chemistry of Lithium Electrodes in Alkyl Carbonate Solutions

3. The Study of Electrolyte Solutions Based on Ethylene and Diethyl Carbonates for Rechargeable Li Batteries: I . Li Metal Anodes

4. Theoretical Studies To Understand Surface Chemistry on Carbon Anodes for Lithium-Ion Batteries: Reduction Mechanisms of Ethylene Carbonate

5. X-ray Photoelectron Spectroscopy Studies of Lithium Surfaces Prepared in Several Important Electrolyte Solutions. A Comparison with Previous Studies by Fourier Transform Infrared Spectroscopy

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1. Formation of solid electrolyte interphase in Li-ion batteries: Insights from temperature-accelerated ReaxFF molecular dynamics;Applied Energy;2024-10

2. Investigation on the thermal runaway mechanism of electrolyte in lithium-ion batteries via ReaxFF molecular dynamics;International Journal of Hydrogen Energy;2024-09

3. Electrode Potential Effect on the Structures, Properties, and Formation Process of SEI Film in Lithium-Ion Batteries: Red Moon Analysis;The Journal of Physical Chemistry C;2024-08-05

4. Diffusion and structure of propylene carbonate–metal salt electrolyte solutions for post-lithium-ion batteries: From experiment to simulation;The Journal of Chemical Physics;2024-08-01

5. Reaction Dynamics of CO₂ Hydrogenation on Iron Catalysts Using ReaxFF Molecular Dynamics Simulation;Langmuir;2024-07-16

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