Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method

The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface

(2021) Yue Liu et al.   Journal of Physical Chemistry Letters

Advanced Liquid Electrolytes for Rechargeable Li Metal Batteries

(2020) Yulin Jie et al.   ADVANCED FUNCTIONAL MATERIALS

Garnet-Type Solid-State Electrolytes: Materials, Interfaces, and Batteries

(2020) Chengwei Wang et al.   CHEMICAL REVIEWS

Reductive Decomposition of Solvents and Additives toward Solid-Electrolyte Interphase Formation in Lithium-Ion Battery

(2020) Yamin Wang et al.   Journal of Physical Chemistry C

Mesoporous Silica Reinforced Hybrid Polymer Artificial Layer for High-Energy and Long-Cycling Lithium Metal Batteries

(2020) Chen Wu et al.   ACS Energy Letters

Addressing the sensitivity of signals from solid/liquid ambient pressure XPS (APXPS) measurement

(2020) Jin Qian et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Inorganic Surface Layer on Solid Electrolyte Interphase Evolution at Li-Metal Anodes

(2019) Ethan P. Kamphaus et al.   ACS Applied Materials & Interfaces

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

(2019) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Developing High-Performance Lithium Metal Anode in Liquid Electrolytes: Challenges and Progress

(2018) Sa Li et al.   ADVANCED MATERIALS

Highly Stable Lithium Metal Batteries Enabled by Regulating the Solvation of Lithium Ions in Nonaqueous Electrolytes

(2018) Xue-Qiang Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Lithium dendrite suppression and cycling efficiency of lithium anode

(2018) Peng Zhang et al.   ELECTROCHEMISTRY COMMUNICATIONS

Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study

(2018) Samuel Bertolini et al.   Journal of Physical Chemistry C

Highly Fluorinated Interphases Enable High-Voltage Li-Metal Batteries

(2018) Xiulin Fan et al.   Chem

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

(2018) Aiping Wang et al.   npj Computational Materials

Lithium metal stripping beneath the solid electrolyte interphase

(2018) Feifei Shi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field

(2017) Kang-Seop Yun et al.   Journal of Physical Chemistry Letters

Reviving the lithium metal anode for high-energy batteries

(2017) Dingchang Lin et al.   Nature Nanotechnology

Electrolyte additive enabled fast charging and stable cycling lithium metal batteries

(2017) Jianming Zheng et al.   Nature Energy

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

(2016) Md Mahbubul Islam et al.   Journal of Chemical Theory and Computation

Effects of High and Low Salt Concentration in Electrolytes at Lithium–Metal Anode Surfaces

(2016) Luis E. Camacho-Forero et al.   Journal of Physical Chemistry C

Investigation of Electrolyte Concentration Effects on the Performance of Lithium–Oxygen Batteries

(2016) Isaac M. Markus et al.   Journal of Physical Chemistry C

Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

(2015) Luis E. Camacho-Forero et al.   Journal of Physical Chemistry C

High rate and stable cycling of lithium metal anode

(2015) Jiangfeng Qian et al.   Nature Communications

A Review of Solid Electrolyte Interphases on Lithium Metal Anode

(2015) Xin-Bing Cheng et al.   Advanced Science

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

Sacrificial Anion Reduction Mechanism for Electrochemical Stability Improvement in Highly Concentrated Li-Salt Electrolyte

(2014) Keitaro Sodeyama et al.   Journal of Physical Chemistry C

A review of electrolytes for lithium–sulphur batteries

(2014) Johan Scheers et al.   JOURNAL OF POWER SOURCES

ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries

(2014) Md Mahbubul Islam et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Manipulating surface reactions in lithium–sulphur batteries using hybrid anode structures

(2014) Cheng Huang et al.   Nature Communications

In Situ Formation of Protective Coatings on Sulfur Cathodes in Lithium Batteries with LiFSI-Based Organic Electrolytes

(2014) Hyea Kim et al.   Advanced Energy Materials

A superconcentrated ether electrolyte for fast-charging Li-ion batteries

(2013) Yuki Yamada et al.   CHEMICAL COMMUNICATIONS

Lithium metal anodes for rechargeable batteries

(2013) Wu Xu et al.   Energy & Environmental Science

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects of Carbonate Solvents and Lithium Salts on Morphology and Coulombic Efficiency of Lithium Electrode

(2013) Fei Ding et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A new class of Solvent-in-Salt electrolyte for high-energy rechargeable metallic lithium batteries

(2013) Liumin Suo et al.   Nature Communications

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

(2012) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Glyme–Lithium Salt Equimolar Molten Mixtures: Concentrated Solutions or Solvate Ionic Liquids?

(2012) Kazuhide Ueno et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrochemical Energy Storage for Green Grid

(2011) Zhenguo Yang et al.   CHEMICAL REVIEWS

Oxidative-Stability Enhancement and Charge Transport Mechanism in Glyme–Lithium Salt Equimolar Complexes

(2011) Kazuki Yoshida et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrical Energy Storage for the Grid: A Battery of Choices

(2011) B. Dunn et al.   SCIENCE

Electrochemical Lithium Intercalation into Graphite in Dimethyl Sulfoxide-Based Electrolytes: Effect of Solvation Structure of Lithium Ion

(2010) Yuki Yamada et al.   Journal of Physical Chemistry C

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A