Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces
Abstract
In this work, we examine the evolution of events occurring when a Li metal surface is in contact with a 2 M solution of a Li salt in a solvent or mixture of solvents, via classical molecular dynamics simulations with a reactive force field allowing bond breaking and bond forming. The main events include Li oxidation and electrolyte reduction along with expansion of the Li surface layers forming a porous phase that is the basis for the formation of the solid-electrolyte interphase (SEI) components. Nucleation of the main SEI components (LiF, Li oxides, and some organics) is characterized. The analysis clearly reveals the details of these physical–chemical events as a function of time, during 20 nanoseconds. The effects of the chemistry of the electrolyte on Li oxidation and dissolution in the liquid electrolyte, and SEI nucleation and structure are identified by testing two salts: LiPF6 and LiCF3SO3, and various solvents including ethers and carbonates and mixtures of them. The kinetics and thermodynamics of Li6F, the core nuclei in the LiF crystal, are studied by analysis of the MD trajectories, and via density functional theory calculations respectively. The SEI formed in this computational experiment is the “native” film that would formmore »
- Publication Date:
- Research Org.:
- Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)
- OSTI Identifier:
- 1838784
- Alternate Identifier(s):
- OSTI ID: 1645156
- Grant/Contract Number:
- EE0008210; EE-0008210
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry. A
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 33; Journal ID: ISSN 2050-7488
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE
Citation Formats
Ospina-Acevedo, Francisco, Guo, Ningxuan, and Balbuena, Perla B. Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces. United States: N. p., 2020.
Web. doi:10.1039/d0ta05132b.
Ospina-Acevedo, Francisco, Guo, Ningxuan, & Balbuena, Perla B. Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces. United States. https://doi.org/10.1039/d0ta05132b
Ospina-Acevedo, Francisco, Guo, Ningxuan, and Balbuena, Perla B. Wed .
"Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces". United States. https://doi.org/10.1039/d0ta05132b. https://www.osti.gov/servlets/purl/1838784.
@article{osti_1838784,
title = {Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces},
author = {Ospina-Acevedo, Francisco and Guo, Ningxuan and Balbuena, Perla B.},
abstractNote = {In this work, we examine the evolution of events occurring when a Li metal surface is in contact with a 2 M solution of a Li salt in a solvent or mixture of solvents, via classical molecular dynamics simulations with a reactive force field allowing bond breaking and bond forming. The main events include Li oxidation and electrolyte reduction along with expansion of the Li surface layers forming a porous phase that is the basis for the formation of the solid-electrolyte interphase (SEI) components. Nucleation of the main SEI components (LiF, Li oxides, and some organics) is characterized. The analysis clearly reveals the details of these physical–chemical events as a function of time, during 20 nanoseconds. The effects of the chemistry of the electrolyte on Li oxidation and dissolution in the liquid electrolyte, and SEI nucleation and structure are identified by testing two salts: LiPF6 and LiCF3SO3, and various solvents including ethers and carbonates and mixtures of them. The kinetics and thermodynamics of Li6F, the core nuclei in the LiF crystal, are studied by analysis of the MD trajectories, and via density functional theory calculations respectively. The SEI formed in this computational experiment is the “native” film that would form upon contact of the Li foil with the liquid electrolyte. As such, this work is the first in a series of computational experiments that will help elucidate the intricate interphase layer formed during battery cycling using metal anodes.},
doi = {10.1039/d0ta05132b},
journal = {Journal of Materials Chemistry. A},
number = 33,
volume = 8,
place = {United States},
year = {Wed Jul 29 00:00:00 EDT 2020},
month = {Wed Jul 29 00:00:00 EDT 2020}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 24 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Study on Solid-Electrolyte-Interphase of Si and C-Coated Si Electrodes in Lithium Cells
journal, January 2009
- Yen, Yu-Chan; Chao, Sung-Chieh; Wu, Hung-Chun
- Journal of The Electrochemical Society, Vol. 156, Issue 2
Dendrite formation in silicon anodes of lithium-ion batteries
journal, January 2018
- Selis, Luis A.; Seminario, Jorge M.
- RSC Advances, Vol. 8, Issue 10
A new population analysis based on atomic polar tensors
journal, October 1989
- Cioslowski, J.
- Journal of the American Chemical Society, Vol. 111, Issue 22
Challenges Facing Lithium Batteries and Electrical Double-Layer Capacitors
journal, September 2012
- Choi, Nam-Soon; Chen, Zonghai; Freunberger, Stefan A.
- Angewandte Chemie International Edition, Vol. 51, Issue 40
The geographical distribution of fossil fuels unused when limiting global warming to 2 °C
journal, January 2015
- McGlade, Christophe; Ekins, Paul
- Nature, Vol. 517, Issue 7533
Stabilization of Lithium-Metal Batteries Based on the in Situ Formation of a Stable Solid Electrolyte Interphase Layer
journal, April 2018
- Park, Seong-Jin; Hwang, Jang-Yeon; Yoon, Chong S.
- ACS Applied Materials & Interfaces, Vol. 10, Issue 21
A review of the electrochemical performance of alloy anodes for lithium-ion batteries
journal, January 2011
- Zhang, Wei-Jun
- Journal of Power Sources, Vol. 196, Issue 1
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009
- Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
- The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field
journal, November 2012
- Assowe, O.; Politano, O.; Vignal, V.
- The Journal of Physical Chemistry A, Vol. 116, Issue 48
Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes
journal, January 2015
- Leung, Kevin
- Physical Chemistry Chemical Physics, Vol. 17, Issue 3
A Highly Reversible Lithium Metal Anode
journal, January 2014
- Park, Min Sik; Ma, Sang Bok; Lee, Dong Joon
- Scientific Reports, Vol. 4, Issue 1
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
journal, November 1990
- Brenner, Donald W.
- Physical Review B, Vol. 42, Issue 15
Structure and Reactivity of Alucone-Coated Films on Si and Li x Si y Surfaces
journal, May 2015
- Ma, Yuguang; Martinez de la Hoz, Julibeth M.; Angarita, Ivette
- ACS Applied Materials & Interfaces, Vol. 7, Issue 22
Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon
journal, December 1988
- Tersoff, J.
- Physical Review Letters, Vol. 61, Issue 25
How Voltage Drops Are Manifested by Lithium Ion Configurations at Interfaces and in Thin Films on Battery Electrodes
journal, May 2015
- Leung, Kevin; Leenheer, Andrew
- The Journal of Physical Chemistry C, Vol. 119, Issue 19
Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries
journal, October 2004
- Xu, Kang
- Chemical Reviews, Vol. 104, Issue 10, p. 4303-4418
Electronegativity-equalization method for the calculation of atomic charges in molecules
journal, July 1986
- Mortier, Wilfried J.; Ghosh, Swapan K.; Shankar, S.
- Journal of the American Chemical Society, Vol. 108, Issue 15
Behavior of lithium/electrolyte interface in organic solutions
journal, March 1993
- Matsuda, Yoshiharu
- Journal of Power Sources, Vol. 43, Issue 1-3
Reduction mechanisms of additives on Si anodes of Li-ion batteries
journal, January 2014
- Martínez de la Hoz, Julibeth M.; Balbuena, Perla B.
- Phys. Chem. Chem. Phys., Vol. 16, Issue 32
Ultrasound Assisted Design of Sulfur/Carbon Cathodes with Partially Fluorinated Ether Electrolytes for Highly Efficient Li/S Batteries
journal, January 2013
- Weng, Wei; Pol, Vilas G.; Amine, Khalil
- Advanced Materials, Vol. 25, Issue 11
Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes
journal, January 2010
- Leung, Kevin; Budzien, Joanne L.
- Physical Chemistry Chemical Physics, Vol. 12, Issue 25
A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries
journal, September 2010
- Verma, Pallavi; Maire, Pascal; Novák, Petr
- Electrochimica Acta, Vol. 55, Issue 22, p. 6332-6341
Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries
journal, November 2015
- Soto, Fernando A.; Ma, Yuguang; Martinez de la Hoz, Julibeth M.
- Chemistry of Materials, Vol. 27, Issue 23
Cryo-STEM mapping of solid–liquid interfaces and dendrites in lithium-metal batteries
journal, August 2018
- Zachman, Michael J.; Tu, Zhengyuan; Choudhury, Snehashis
- Nature, Vol. 560, Issue 7718
Examining Solid Electrolyte Interphase Formation on Crystalline Silicon Electrodes: Influence of Electrochemical Preparation and Ambient Exposure Conditions
journal, September 2012
- Schroder, Kjell W.; Celio, Hugo; Webb, Lauren J.
- The Journal of Physical Chemistry C, Vol. 116, Issue 37
Role of the LiPF 6 Salt for the Long-Term Stability of Silicon Electrodes in Li-Ion Batteries – A Photoelectron Spectroscopy Study
journal, January 2013
- Philippe, Bertrand; Dedryvère, Rémi; Gorgoi, Mihaela
- Chemistry of Materials, Vol. 25, Issue 3
Exploring interfacial stability of solid-state electrolytes at the lithium-metal anode surface
journal, August 2018
- Camacho-Forero, Luis E.; Balbuena, Perla B.
- Journal of Power Sources, Vol. 396
Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries
journal, March 2018
- Wang, Aiping; Kadam, Sanket; Li, Hong
- npj Computational Materials, Vol. 4, Issue 1
Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations
journal, June 2017
- Ponce, Victor; Galvez-Aranda, Diego E.; Seminario, Jorge M.
- The Journal of Physical Chemistry C, Vol. 121, Issue 23
Development of density functionals for thermochemical kinetics
journal, August 2004
- Boese, A. Daniel; Martin, Jan M. L.
- The Journal of Chemical Physics, Vol. 121, Issue 8
Advanced Model for Solid Electrolyte Interphase Electrodes in Liquid and Polymer Electrolytes
journal, January 1997
- Peled, E.
- Journal of The Electrochemical Society, Vol. 144, Issue 8
An Anion‐Tuned Solid Electrolyte Interphase with Fast Ion Transfer Kinetics for Stable Lithium Anodes
journal, February 2020
- Wang, Zhenxing; Qi, Fulai; Yin, Lichang
- Advanced Energy Materials, Vol. 10, Issue 14
Chemical and Structural Stability of Lithium-Ion Battery Electrode Materials under Electron Beam
journal, July 2014
- Lin, Feng; Markus, Isaac M.; Doeff, Marca M.
- Scientific Reports, Vol. 4, Issue 1
Effect of Fluoroethylene Carbonate (FEC) on the Performance and Surface Chemistry of Si-Nanowire Li-Ion Battery Anodes
journal, December 2011
- Etacheri, Vinodkumar; Haik, Ortal; Goffer, Yossi
- Langmuir, Vol. 28, Issue 1
Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation
journal, January 2020
- Kamphaus, Ethan P.; Hight, Karoline; Dermott, Micah
- Physical Chemistry Chemical Physics, Vol. 22, Issue 2
Charge-mediated cation deposition on metallic surfaces
journal, January 2019
- Longo, Roberto C.; Camacho-Forero, Luis E.; Balbuena, Perla B.
- Journal of Materials Chemistry A, Vol. 7, Issue 14
Challenges in the development of advanced Li-ion batteries: a review
journal, January 2011
- Etacheri, Vinodkumar; Marom, Rotem; Elazari, Ran
- Energy & Environmental Science, Vol. 4, Issue 9
Sulfur Speciation in Li–S Batteries Determined by Operando X-ray Absorption Spectroscopy
journal, September 2013
- Cuisinier, Marine; Cabelguen, Pierre-Etienne; Evers, Scott
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 19
Ab Initio Study of the Interface of the Solid-State Electrolyte Li 9 N 2 Cl 3 with a Li-Metal Electrode
journal, January 2019
- Galvez-Aranda, Diego E.; Seminario, Jorge M.
- Journal of The Electrochemical Society, Vol. 166, Issue 10
Dendrite-Free and Performance-Enhanced Lithium Metal Batteries through Optimizing Solvent Compositions and Adding Combinational Additives
journal, February 2018
- Li, Xing; Zheng, Jianming; Ren, Xiaodi
- Advanced Energy Materials, Vol. 8, Issue 15
Controlled Nucleation and Growth Process of Li2S2/Li2S in Lithium-Sulfur Batteries
journal, January 2013
- Zheng, Jianming; Gu, Meng; Wang, Chongmin
- Journal of The Electrochemical Society, Vol. 160, Issue 11, p. A1992-A1996
The Surface Chemistry of Lithium Electrodes in Alkyl Carbonate Solutions
journal, January 1994
- Aurbach, Doron
- Journal of The Electrochemical Society, Vol. 141, Issue 1
High Energy Rechargeable Li-S Cells for EV Application: Status, Remaining Problems and Solutions
conference, January 2010
- Mikhaylik, Yuriy V.; Kovalev, Igor; Schock, Riley
- 216th ECS Meeting, ECS Transactions
Energy landscape of the charge transfer reaction at the complex Li/SEI/electrolyte interface
journal, January 2019
- Li, Yunsong; Qi, Yue
- Energy & Environmental Science, Vol. 12, Issue 4
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
journal, April 2012
- Aktulga, H. M.; Fogarty, J. C.; Pandit, S. A.
- Parallel Computing, Vol. 38, Issue 4-5
Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate
journal, January 2011
- Yu, Jiamei; Balbuena, Perla B.; Budzien, Joanne
- Journal of The Electrochemical Society, Vol. 158, Issue 4
Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics
journal, January 2018
- Galvez-Aranda, Diego E.; Seminario, Jorge M.
- Journal of The Electrochemical Society, Vol. 165, Issue 3
An Advanced Lithium-Ion Sulfur Battery for High Energy Storage
journal, June 2015
- Agostini, Marco; Scrosati, Bruno; Hassoun, Jusef
- Advanced Energy Materials, Vol. 5, Issue 16
Infrared matrix spectra of lithium fluoride
journal, September 1968
- Abramowitz, Stanley; Acquista, Nicolo; Levin, Ira W.
- Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 72A, Issue 5
Effects of charged interfaces on electrolyte decomposition at the lithium metal anode
journal, October 2020
- Camacho-Forero, Luis E.; Balbuena, Perla B.
- Journal of Power Sources, Vol. 472
Artificial solid-electrolyte interphase (SEI) for improved cycleability and safety of lithium–ion cells for EV applications
journal, September 2009
- Menkin, S.; Golodnitsky, D.; Peled, E.
- Electrochemistry Communications, Vol. 11, Issue 9
Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study
journal, October 2011
- Kim, Sang-Pil; Duin, Adri C. T. van; Shenoy, Vivek B.
- Journal of Power Sources, Vol. 196, Issue 20
Challenges for Rechargeable Li Batteries
journal, February 2010
- Goodenough, John B.; Kim, Youngsik
- Chemistry of Materials, Vol. 22, Issue 3, p. 587-603
Recent Developments of the Lithium Metal Anode for Rechargeable Non-Aqueous Batteries
journal, July 2016
- Zhang, Kai; Lee, Gi-Hyeok; Park, Mihui
- Advanced Energy Materials, Vol. 6, Issue 20
Providing all global energy with wind, water, and solar power, Part I: Technologies, energy resources, quantities and areas of infrastructure, and materials
journal, March 2011
- Jacobson, Mark Z.; Delucchi, Mark A.
- Energy Policy, Vol. 39, Issue 3
Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries
journal, December 2013
- Leung, Kevin; Rempe, Susan B.; Foster, Michael E.
- Journal of The Electrochemical Society, Vol. 161, Issue 3
Nanosilicon Electrodes for Lithium-Ion Batteries: Interfacial Mechanisms Studied by Hard and Soft X-ray Photoelectron Spectroscopy
journal, February 2012
- Philippe, Bertrand; Dedryvère, Rémi; Allouche, Joachim
- Chemistry of Materials, Vol. 24, Issue 6
Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study
journal, November 2016
- Islam, Md Mahbubul; van Duin, Adri C. T.
- The Journal of Physical Chemistry C, Vol. 120, Issue 48
Charge equilibration for molecular dynamics simulations
journal, April 1991
- Rappe, Anthony K.; Goddard, William A.
- The Journal of Physical Chemistry, Vol. 95, Issue 8
Silicon Solid Electrolyte Interphase (SEI) of Lithium Ion Battery Characterized by Microscopy and Spectroscopy
journal, June 2013
- Nie, Mengyun; Abraham, Daniel P.; Chen, Yanjing
- The Journal of Physical Chemistry C, Vol. 117, Issue 26
First-principles calculations of oxidation potentials of electrolytes in lithium–sulfur batteries and their variations with changes in environment
journal, January 2018
- Han, Jaebeom; Balbuena, Perla B.
- Physical Chemistry Chemical Physics, Vol. 20, Issue 27
Resolving Nanoscopic and Mesoscopic Heterogeneity of Fluorinated Species in Battery Solid-Electrolyte Interphases by Cryogenic Electron Microscopy
journal, March 2020
- Huang, William; Wang, Hansen; Boyle, David T.
- ACS Energy Letters, Vol. 5, Issue 4
Atomic-Scale Structure-Property Relationships in Lithium Ion Battery Electrode Materials
journal, July 2017
- Yang, Zhenzhong; Gu, Lin; Hu, Yong-Sheng
- Annual Review of Materials Research, Vol. 47, Issue 1
Comparative Study of Fluoroethylene Carbonate and Vinylene Carbonate for Silicon Anodes in Lithium Ion Batteries
journal, January 2014
- Nguyen, Cao Cuong; Lucht, Brett L.
- Journal of The Electrochemical Society, Vol. 161, Issue 12
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008
- Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A.
- The Journal of Physical Chemistry A, Vol. 112, Issue 5
A review of hazards associated with primary lithium and lithium-ion batteries
journal, November 2011
- Lisbona, Diego; Snee, Timothy
- Process Safety and Environmental Protection, Vol. 89, Issue 6
Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode
journal, January 2017
- Camacho-Forero, Luis E.; Balbuena, Perla B.
- Physical Chemistry Chemical Physics, Vol. 19, Issue 45
Effect of electrolyte on the nanostructure of the solid electrolyte interphase (SEI) and performance of lithium metal anodes
journal, January 2018
- Jurng, Sunhyung; Brown, Zachary L.; Kim, Jiyeon
- Energy & Environmental Science, Vol. 11, Issue 9
Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field
journal, June 2017
- Yun, Kang-Seop; Pai, Sung Jin; Yeo, Byung Chul
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 13
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992
- Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
- The Journal of Chemical Physics, Vol. 96, Issue 9
Room-temperature ferromagnetism observed in undoped semiconducting and insulating oxide thin films
journal, April 2006
- Hong, Nguyen Hoa; Sakai, Joe; Poirot, Nathalie
- Physical Review B, Vol. 73, Issue 13
Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
journal, February 2013
- Jorn, Ryan; Kumar, Revati; Abraham, Daniel P.
- The Journal of Physical Chemistry C, Vol. 117, Issue 8
Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics
journal, November 2012
- Ganesh, P.; Kent, P. R. C.; Jiang, De-en
- The Journal of Physical Chemistry C, Vol. 116, Issue 46
Lithium-Sulfur Batteries: Review on High-Loading and High-Energy Lithium-Sulfur Batteries (Adv. Energy Mater. 24/2017)
journal, December 2017
- Peng, Hong-Jie; Huang, Jia-Qi; Cheng, Xin-Bing
- Advanced Energy Materials, Vol. 7, Issue 24
Highly conductive, oriented polymer electrolytes for lithium batteries
journal, October 2002
- Golodnitsky, D.; Livshits, E.; Ulus, A.
- Polymers for Advanced Technologies, Vol. 13, Issue 10-12
Role of the Lithium Salt in the Performance of Lithium-Oxygen Batteries: A Comparative Study
journal, January 2014
- Elia, Giuseppe Antonio; Park, Jin-Bum; Sun, Yang-Kook
- ChemElectroChem, Vol. 1, Issue 1
Charge distribution in the water molecule?A comparison of methods
journal, January 2004
- Martin, F.; Zipse, H.
- Journal of Computational Chemistry, Vol. 26, Issue 1
Designing interfaces in energy materials applications with first-principles calculations
journal, February 2019
- Butler, Keith T.; Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele
- npj Computational Materials, Vol. 5, Issue 1
Lithium metal anodes for rechargeable batteries
journal, January 2014
- Xu, Wu; Wang, Jiulin; Ding, Fei
- Energy Environ. Sci., Vol. 7, Issue 2
Theoretical Studies To Understand Surface Chemistry on Carbon Anodes for Lithium-Ion Batteries: Reduction Mechanisms of Ethylene Carbonate
journal, November 2001
- Wang, Yixuan; Nakamura, Shinichiro; Ue, Makoto
- Journal of the American Chemical Society, Vol. 123, Issue 47
A molecular dynamics method for simulations in the canonical ensemble
journal, January 2002
- NosÉ, SH[Ubar]ICHI
- Molecular Physics, Vol. 100, Issue 1
On the Surface Chemical Aspects of Very High Energy Density, Rechargeable Li–Sulfur Batteries
journal, January 2009
- Aurbach, Doron; Pollak, Elad; Elazari, Ran
- Journal of The Electrochemical Society, Vol. 156, Issue 8, p. A694-A702
Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF
journal, December 2011
- Bedrov, Dmitry; Smith, Grant D.; van Duin, Adri C. T.
- The Journal of Physical Chemistry A, Vol. 116, Issue 11
ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries
journal, January 2014
- Islam, Md Mahbubul; Bryantsev, Vyacheslav S.; van Duin, Adri C. T.
- Journal of The Electrochemical Society, Vol. 161, Issue 8
Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase
journal, September 2012
- Shi, Siqi; Lu, Peng; Liu, Zhongyi
- Journal of the American Chemical Society, Vol. 134, Issue 37
Challenges for rechargeable batteries
journal, August 2011
- Goodenough, J. B.; Kim, Youngsik
- Journal of Power Sources, Vol. 196, Issue 16
Polysulfide Shuttle Study in the Li/S Battery System
journal, January 2004
- Mikhaylik, Yuriy V.; Akridge, James R.
- Journal of The Electrochemical Society, Vol. 151, Issue 11, p. A1969-A1976
Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries
journal, November 2015
- Camacho-Forero, Luis E.; Smith, Taylor W.; Bertolini, Samuel
- The Journal of Physical Chemistry C, Vol. 119, Issue 48
Surface-layer formation by reductive decomposition of LiPF6 at relatively high potentials on negative electrodes in lithium ion batteries and its suppression
journal, December 2014
- Kawaguchi, Tomoya; Shimada, Koki; Ichitsubo, Tetsu
- Journal of Power Sources, Vol. 271
A short review of failure mechanisms of lithium metal and lithiated graphite anodes in liquid electrolyte solutions
journal, June 2002
- Aurbach, D.
- Solid State Ionics, Vol. 148, Issue 3-4
Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface
journal, November 2013
- Martinez de la Hoz, Julibeth M.; Leung, Kevin; Balbuena, Perla B.
- ACS Applied Materials & Interfaces, Vol. 5, Issue 24
Towards a Stable Organic Electrolyte for the Lithium Oxygen Battery
journal, August 2014
- Adams, Brian D.; Black, Robert; Williams, Zack
- Advanced Energy Materials, Vol. 5, Issue 1
Review on recent progress of nanostructured anode materials for Li-ion batteries
journal, July 2014
- Goriparti, Subrahmanyam; Miele, Ermanno; De Angelis, Francesco
- Journal of Power Sources, Vol. 257
Radiation damage in the TEM and SEM
journal, August 2004
- Egerton, R. F.; Li, P.; Malac, M.
- Micron, Vol. 35, Issue 6
Building better batteries
journal, February 2008
- Armand, M.; Tarascon, J.-M.
- Nature, Vol. 451, Issue 7179, p. 652-657
Multi-scale computation methods: Their applications in lithium-ion battery research and development
journal, January 2016
- Shi, Siqi; Gao, Jian; Liu, Yue
- Chinese Physics B, Vol. 25, Issue 1
Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries
journal, March 2015
- Martinez de la Hoz, Julibeth M.; Soto, Fernando A.; Balbuena, Perla B.
- The Journal of Physical Chemistry C, Vol. 119, Issue 13
An Artificial Solid Electrolyte Interphase with High Li-Ion Conductivity, Mechanical Strength, and Flexibility for Stable Lithium Metal Anodes
journal, December 2016
- Liu, Yayuan; Lin, Dingchang; Yuen, Pak Yan
- Advanced Materials, Vol. 29, Issue 10
Molecular dynamics of narrow, liquid‐filled pores
journal, August 1985
- Magda, J. J.; Tirrell, M.; Davis, H. T.
- The Journal of Chemical Physics, Vol. 83, Issue 4
Application of the Morse Potential Function to Cubic Metals
journal, May 1959
- Girifalco, L. A.; Weizer, V. G.
- Physical Review, Vol. 114, Issue 3
Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery
journal, March 2017
- Galvez-Aranda, Diego E.; Ponce, Victor; Seminario, Jorge M.
- Journal of Molecular Modeling, Vol. 23, Issue 4
Sulfur-impregnated MWCNT microball cathode for Li–S batteries
journal, January 2014
- Choi, Jin-Hoon; Lee, Cho-Long; Park, Kyu-Sung
- RSC Advances, Vol. 4, Issue 31
Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries
journal, January 2012
- Thackeray, Michael M.; Wolverton, Christopher; Isaacs, Eric D.
- Energy & Environmental Science, Vol. 5, Issue 7
Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO 2 /SnO 2 /TiO 2 and SnO 2 /TiO 2 /SnO 2 Composite Systems †
journal, September 2008
- Beltrán, A.; Andrés, J.; Sambrano, J. R.
- The Journal of Physical Chemistry A, Vol. 112, Issue 38
Atomic structure of sensitive battery materials and interfaces revealed by cryo–electron microscopy
journal, October 2017
- Li, Yuzhang; Li, Yanbin; Pei, Allen
- Science, Vol. 358, Issue 6362
A review of electrolytes for lithium–sulphur batteries
journal, June 2014
- Scheers, Johan; Fantini, Sébastien; Johansson, Patrik
- Journal of Power Sources, Vol. 255
eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations
journal, July 2016
- Islam, Md Mahbubul; Kolesov, Grigory; Verstraelen, Toon
- Journal of Chemical Theory and Computation, Vol. 12, Issue 8
Manipulating surface reactions in lithium–sulphur batteries using hybrid anode structures
journal, January 2014
- Huang, Cheng; Xiao, Jie; Shao, Yuyan
- Nature Communications, Vol. 5, Issue 1, Article No. 3015
Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO 2 (1 1 0) surfaces and the interaction with O 2
journal, June 2002
- Sensato, Fabrı́cio R.; Custódio, Rogério; Calatayud, Mònica
- Surface Science, Vol. 511, Issue 1-3
Quantum confinement effect and size-dependent photoluminescence in laser ablated ultra-thin GZO films
journal, January 2018
- Hassan, Ali; Irfan, Muhammad; Jiang, Yijian
- Materials Letters, Vol. 210
Review—SEI: Past, Present and Future
journal, January 2017
- Peled, E.; Menkin, S.
- Journal of The Electrochemical Society, Vol. 164, Issue 7
Application of polyacrylonitrile-based polymer electrolytes in rechargeable lithium batteries
journal, December 2007
- Perera, K. S.; Dissanayake, M. A. K. L.; Skaarup, S.
- Journal of Solid State Electrochemistry, Vol. 12, Issue 7-8
The Electrochemical Behavior of Alkali and Alkaline Earth Metals in Nonaqueous Battery Systems—The Solid Electrolyte Interphase Model
journal, January 1979
- Peled, E.
- Journal of The Electrochemical Society, Vol. 126, Issue 12
Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study
journal, April 2018
- Bertolini, Samuel; Balbuena, Perla B.
- The Journal of Physical Chemistry C, Vol. 122, Issue 20
Effect of solid electrolyte interphase on the reactivity of polysulfide over lithium-metal anode
journal, December 2017
- Bertolini, Samuel; Balbuena, Perla B.
- Electrochimica Acta, Vol. 258