Multiscale Simulation of Solid Electrolyte Interface Formation in Fluorinated Diluted Electrolytes with Lithium Anodes

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

Efficient Lithium Metal Cycling over a Wide Range of Pressures from an Anion-Derived Solid-Electrolyte Interphase Framework

(2021) Hansen Wang et al.   ACS Energy Letters

Dual‐Solvent Li‐Ion Solvation Enables High‐Performance Li‐Metal Batteries

(2021) Hansen Wang et al.   ADVANCED MATERIALS

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

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

Stabilizing metal battery anodes through the design of solid electrolyte interphases

(2021) Qing Zhao et al.   Joule

Predictions of Chemical Shifts for Reactive Intermediates in CO2 Reduction under Operando Conditions

(2021) Hao Yang et al.   ACS Applied Materials & Interfaces

Origin of Selective Production of Hydrogen Peroxide by Electrochemical Oxygen Reduction

(2021) Xunhua Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pathway of in situ polymerization of 1,3-dioxolane in LiPF6 electrolyte on Li metal anode

(2021) M. Xie et al.   Materials Today Energy

In situ formation of circular and branched oligomers in a localized high concentration electrolyte at the lithium-metal solid electrolyte interphase: a hybrid ab initio and reactive molecular dynamics study

(2021) Yue Liu et al.   Journal of Materials Chemistry A

Direct Electrochemical Ammonia Synthesis from Nitric Oxide

(2020) Jun Long et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Resolving Nanoscopic and Mesoscopic Heterogeneity of Fluorinated Species in Battery Solid-Electrolyte Interphases by Cryogenic Electron Microscopy

(2020) William Huang 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

Molecular design for electrolyte solvents enabling energy-dense and long-cycling lithium metal batteries

(2020) Zhiao Yu et al.   Nature Energy

Development and initial applications of an e-ReaxFF description of Ag nanoclusters

(2020) Benjamin Evangelisti et al.   JOURNAL OF CHEMICAL PHYSICS

Li-Metal Anode in Dilute Electrolyte LiFSI/TMP: Electrochemical Stability Using Ab Initio Molecular Dynamics

(2020) Diego E. Galvez-Aranda et al.   Journal of Physical Chemistry C

Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries

(2020) Qidi Wang et al.   Nature Communications

Non‐Flammable Liquid and Quasi‐Solid Electrolytes toward Highly‐Safe Alkali Metal‐Based Batteries

(2020) Pauline Jaumaux et al.   ADVANCED FUNCTIONAL MATERIALS

Spontaneously formation of SEI layers on lithium metal from LiFSI/DME and LiTFSI/DME electrolytes

(2020) Haitao Zhang et al.   APPLIED SURFACE SCIENCE

Advances and issues in developing salt-concentrated battery electrolytes

(2019) Yuki Yamada et al.   Nature Energy

Optimized Nonflammable Concentrated Electrolytes by Introducing a Low-Dielectric Diluent

(2019) Koji Takada et al.   ACS Applied Materials & Interfaces

Self-Stabilized and Strongly Adhesive Supramolecular Polymer Protective Layer Enables Ultrahigh-Rate and Large-Capacity Lithium-Metal Anode

(2019) Gang Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High-Voltage Lithium-Metal Batteries Enabled by Localized High-Concentration Electrolytes

(2018) Shuru Chen et al.   ADVANCED MATERIALS

Ultrahigh Performance All Solid-State Lithium Sulfur Batteries: Salt Anion's Chemistry-Induced Anomalous Synergistic Effect

(2018) Gebrekidan Gebresilassie Eshetu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stable cycling of high-voltage lithium metal batteries in ether electrolytes

(2018) Shuhong Jiao et al.   Nature Energy

Stabilizing electrochemical interfaces in viscoelastic liquid electrolytes

(2018) Shuya Wei et al.   Science Advances

Mechanistic Insight into Dendrite-SEI Interactions for Lithium Metal Electrodes

(2018) Feng Hao et al.   Journal of Materials Chemistry A

Fluorinated solid electrolyte interphase enables highly reversible solid-state Li metal battery

(2018) Xiulin Fan et al.   Science Advances

Surface Fluorination of Reactive Battery Anode Materials for Enhanced Stability

(2017) Jie Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lithium Metal Anodes with an Adaptive “Solid-Liquid” Interfacial Protective Layer

(2017) Kai Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reviving the lithium metal anode for high-energy batteries

(2017) Dingchang Lin et al.   Nature Nanotechnology

Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode

(2017) Luis E. Camacho-Forero et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Research Progress towards Understanding the Unique Interfaces between Concentrated Electrolytes and Electrodes for Energy Storage Applications

(2017) Jianming Zheng et al.   Advanced Science

Fire-extinguishing organic electrolytes for safe batteries

(2017) Jianhui Wang et al.   Nature Energy

Importance of Reduction and Oxidation Stability of High Voltage Electrolytes and Additives

(2016) Samuel A. Delp et al.   ELECTROCHIMICA ACTA

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Superconcentrated electrolytes for a high-voltage lithium-ion battery

(2016) Jianhui Wang et al.   Nature Communications

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0

(2015) Tao Cheng et al.   Journal of Physical Chemistry Letters

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

Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries

(2014) Yuki Yamada et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Stable lithium electrodeposition in liquid and nanoporous solid electrolytes

(2014) Yingying Lu et al.   NATURE MATERIALS

Lithium metal anodes for rechargeable batteries

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

Reducing Li-ion safety hazards through use of non-flammable solvents and recent work at Sandia National Laboratories

(2012) Ganesan Nagasubramanian et al.   ELECTROCHIMICA ACTA

Suppression of aluminum corrosion by using high concentration LiTFSI electrolyte

(2012) Kazuaki Matsumoto et al.   JOURNAL OF POWER SOURCES

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Lithium bis(fluorosulfonyl)imide (LiFSI) as conducting salt for nonaqueous liquid electrolytes for lithium-ion batteries: Physicochemical and electrochemical properties

(2010) Hong-Bo Han et al.   JOURNAL OF POWER SOURCES

Challenges for Rechargeable Li Batteries†

(2009) John B. Goodenough et al.   CHEMISTRY OF MATERIALS

Building better batteries

(2008) M. Armand et al.   NATURE