Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

Perspective—Structure and Stability of the Solid Electrolyte Interphase on Silicon Anodes of Lithium-ion Batteries

(2021) Jongjung Kim et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species

(2021) Evan Walter Clark Spotte-Smith et al.   Scientific Data

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

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

Promoting Effect of Si–OH on the Decomposition of Electrolytes in Lithium-Ion Batteries

(2020) Yangfan Lin et al.   CHEMISTRY OF MATERIALS

The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation

(2019) Tingzheng Hou et al.   Nano Energy

Ion Solvation and Dynamics at Solid Electrolyte Interphases: A Long Way from Bulk?

(2018) Lauren Raguette et al.   Journal of Physical Chemistry C

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

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

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

(2018) Aiping Wang et al.   npj Computational Materials

Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase

(2018) Ajay Muralidharan et al.   Scientific Reports

Structural, Mechanical, and Dynamical Properties of Amorphous Li2CO3 from Molecular Dynamics Simulations

(2018) Mahsa Ebrahiminia et al.   Crystals

Li+ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations

(2017) Dmitry Bedrov et al.   Journal of Physical Chemistry C

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

Identifying the Structural Basis for the Increased Stability of the Solid Electrolyte Interphase Formed on Silicon with the Additive Fluoroethylene Carbonate

(2017) Yanting Jin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into the Li Intercalation and SEI Formation on LiSi Nanoclusters

(2017) Kie Hankins et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Impact of Chemical Follow-up Reactions for Lithium Ion Electrolytes: Generation of Nucleophilic Species, Solid Electrolyte Interphase, and Gas Formation

(2017) Stephen E. Burkhardt   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Review—SEI: Past, Present and Future

(2017) E. Peled et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Modeling chemical reactions in classical molecular dynamics simulations

(2017) Jacob R. Gissinger et al.   POLYMER

Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study

(2016) Md Mahbubul Islam et al.   Journal of Physical Chemistry C

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics

(2016) Narendra Kumar et al.   Journal of Physical Chemistry C

Modeling solid-electrolyte interfacial phenomena in silicon anodes

(2016) FA Soto et al.   Current Opinion in Chemical Engineering

Hard X-ray Photoelectron Spectroscopy (HAXPES) Investigation of the Silicon Solid Electrolyte Interphase (SEI) in Lithium-Ion Batteries

(2015) Benjamin T. Young et al.   ACS Applied Materials & Interfaces

Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries

(2015) Julibeth M. Martinez de la Hoz et al.   Journal of Physical Chemistry C

Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes

(2015) Kevin Leung   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insight into the Solid Electrolyte Interphase on Si Nanowires in Lithium-Ion Battery: Chemical and Morphological Modifications upon Cycling

(2014) Catarina Pereira-Nabais et al.   Journal of Physical Chemistry C

On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules

(2014) Norio Takenaka et al.   Journal of Physical Chemistry C

The formation and stability of the solid electrolyte interface on the graphite anode

(2014) Victor A. Agubra et al.   JOURNAL OF POWER SOURCES

In Situ and Quantitative Characterization of Solid Electrolyte Interphases

(2014) Arthur v. Cresce et al.   NANO LETTERS

3D visualization of inhomogeneous multi-layered structure and Young's modulus of the solid electrolyte interphase (SEI) on silicon anodes for lithium ion batteries

(2014) Jieyun Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reduction Reactions of Carbonate Solvents for Lithium Ion Batteries

(2014) D. M. Seo et al.   ECS Electrochemistry Letters

Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface

(2013) Julibeth M. Martinez de la Hoz et al.   ACS Applied Materials & Interfaces

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring

(2013) Ryan Jorn et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate

(2013) Oleg Borodin et al.   Journal of Physical Chemistry C

Silicon Solid Electrolyte Interphase (SEI) of Lithium Ion Battery Characterized by Microscopy and Spectroscopy

(2013) Mengyun Nie et al.   Journal of Physical Chemistry C

Lithium diffusion in silicon and induced structure disorder: A molecular dynamics study

(2013) Huanyu Wang et al.   AIP Advances

Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics

(2012) P. Ganesh et al.   Journal of Physical Chemistry C

Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

(2011) Sang-Pil Kim et al.   JOURNAL OF POWER SOURCES

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

(2010) Kevin Leung et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Challenges for Rechargeable Li Batteries†

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

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2009) Oleg Borodin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Building better batteries

(2008) M. Armand et al.   NATURE