skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on LixMn2O4 (100) Surfaces [First principles modeling of Mn(II) migration to and dissolution from LixMn2O4 (100) surfaces]

Abstract

Density functional theory and ab initio molecular dynamics simulations are applied to investigate the migration of Mn(II) ions to above-surface sites on spinel LixMn2O4 (100) surfaces, the subsequent Mn dissolution into the organic liquid electrolyte, and the detrimental effects on anode solid electrolyte interphase (SEI) passivating films after Mn(II) ions diffuse through the separator. The dissolution mechanism proves complex; the much-quoted Hunter disproportionation of Mn(III) to form Mn(II) is necessary but far from sufficient. Key steps that facilitate Mn(II) ion migration include concerted liquid/solid-state motions, proton-induced weakening of Mn-O bonds forming mobile OH- surface groups; and chemical reactions of adsorbed decomposed organic fragments. Mn(II) lodged between the inorganic Li2CO3 and organic lithium ethylene dicarbonate (LEDC) anode SEI component facilitates electrochemical reduction and decomposition of LEDC. These findings help inform future design of protective coatings, electrolytes, additives, and interfaces.

Authors:
 [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1335668
Report Number(s):
SAND-2016-10062J
Journal ID: ISSN 1932-7447; 649565
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 116; Journal Issue: 18; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; lithium ion batteries; lithium manganese oxide; solid electrolyte interface; ab initio molecule dynamics; computational electrochemistry

Citation Formats

Leung, Kevin. First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on LixMn2O4 (100) Surfaces [First principles modeling of Mn(II) migration to and dissolution from LixMn2O4 (100) surfaces]. United States: N. p., 2012. Web. https://doi.org/10.1021/jp212415x.
Leung, Kevin. First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on LixMn2O4 (100) Surfaces [First principles modeling of Mn(II) migration to and dissolution from LixMn2O4 (100) surfaces]. United States. https://doi.org/10.1021/jp212415x
Leung, Kevin. Fri . "First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on LixMn2O4 (100) Surfaces [First principles modeling of Mn(II) migration to and dissolution from LixMn2O4 (100) surfaces]". United States. https://doi.org/10.1021/jp212415x. https://www.osti.gov/servlets/purl/1335668.
@article{osti_1335668,
title = {First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on LixMn2O4 (100) Surfaces [First principles modeling of Mn(II) migration to and dissolution from LixMn2O4 (100) surfaces]},
author = {Leung, Kevin},
abstractNote = {Density functional theory and ab initio molecular dynamics simulations are applied to investigate the migration of Mn(II) ions to above-surface sites on spinel LixMn2O4 (100) surfaces, the subsequent Mn dissolution into the organic liquid electrolyte, and the detrimental effects on anode solid electrolyte interphase (SEI) passivating films after Mn(II) ions diffuse through the separator. The dissolution mechanism proves complex; the much-quoted Hunter disproportionation of Mn(III) to form Mn(II) is necessary but far from sufficient. Key steps that facilitate Mn(II) ion migration include concerted liquid/solid-state motions, proton-induced weakening of Mn-O bonds forming mobile OH- surface groups; and chemical reactions of adsorbed decomposed organic fragments. Mn(II) lodged between the inorganic Li2CO3 and organic lithium ethylene dicarbonate (LEDC) anode SEI component facilitates electrochemical reduction and decomposition of LEDC. These findings help inform future design of protective coatings, electrolytes, additives, and interfaces.},
doi = {10.1021/jp212415x},
journal = {Journal of Physical Chemistry. C},
number = 18,
volume = 116,
place = {United States},
year = {2012},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 51 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Manganese oxides for lithium batteries
journal, January 1997


Electrochemical extraction of lithium from LiMn2O4
journal, February 1984


Structural Fatigue in Spinel Electrodes in High Voltage (4 V) Li/Li[sub x]Mn[sub 2]O[sub 4] Cells
journal, January 1999

  • Thackeray, Michael M.
  • Electrochemical and Solid-State Letters, Vol. 1, Issue 1
  • DOI: 10.1149/1.1390617

Lithium-intercalation oxides for rechargeable batteries
journal, September 1998


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
  • DOI: 10.1021/ja0164529

Performance of density functionals for calculation of reductive ring-opening reaction energies of Li + -EC and Li + -VC
journal, May 2004

  • Han, Young-Kyu; Lee, Ssang Uck
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 112, Issue 2
  • DOI: 10.1007/s00214-004-0572-5

Reduction Mechanisms of Ethylene, Propylene, and Vinylethylene Carbonates
journal, January 2004

  • Vollmer, James M.; Curtiss, Larry A.; Vissers, Donald R.
  • Journal of The Electrochemical Society, Vol. 151, Issue 1
  • DOI: 10.1149/1.1633765

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
  • DOI: 10.1039/b925853a

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
  • DOI: 10.1149/1.3545977

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


Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies
journal, September 2011

  • Leung, Kevin; Qi, Yue; Zavadil, Kevin R.
  • Journal of the American Chemical Society, Vol. 133, Issue 37
  • DOI: 10.1021/ja205119g

Structure of the Rutile TiO 2 ( 011 ) Surface in an Aqueous Environment
journal, April 2011


Local ordering and electronic signatures of submonolayer water on anatase TiO2(101)
journal, May 2009

  • He, Yunbin; Tilocca, Antonio; Dulub, Olga
  • Nature Materials, Vol. 8, Issue 7
  • DOI: 10.1038/nmat2466

Structure and Energetics of Water Adsorbed at TiO 2 Anatase \(101\) and \(001\) Surfaces
journal, October 1998


Titania-water interactions: a review of theoretical studies
journal, January 2010

  • Sun, Chenghua; Liu, Li-Min; Selloni, Annabella
  • Journal of Materials Chemistry, Vol. 20, Issue 46
  • DOI: 10.1039/c0jm01491e

Acetone as oxidative decomposition product in propylene carbonate containing battery electrolyte
journal, December 2005

  • Ufheil, Joachim; Würsig, Andreas; Schneider, Oliver D.
  • Electrochemistry Communications, Vol. 7, Issue 12
  • DOI: 10.1016/j.elecom.2005.09.021

Surface layer formation on Li1+xMn2O4−δ thin film electrodes during electrochemical cycling
journal, October 2011


Surface Analysis of LiMn[sub 2]O[sub 4] Electrodes in Carbonate-Based Electrolytes
journal, January 2002

  • Eriksson, Tom; Andersson, Anna M.; Bishop, Andrea G.
  • Journal of The Electrochemical Society, Vol. 149, Issue 1
  • DOI: 10.1149/1.1426398

The cathode–electrolyte interface in the Li-ion battery
journal, November 2004


Studies on electrochemical oxidation of non-aqueous electrolyte on the LiCoO2 thin film electrode
journal, December 1996

  • Kanamura, Kiyoshi; Toriyama, Shigetaka; Shiraishi, Soshi
  • Journal of Electroanalytical Chemistry, Vol. 419, Issue 1
  • DOI: 10.1016/S0022-0728(96)04862-0

Oxidation of propylene carbonate containing LiBF4 or LiPF6 on LiCoO2 thin film electrode for lithium batteries
journal, October 2001


Electron-Spin-Resonance Study of the Reaction of Electrolytic Solutions on the Positive Electrode for Lithium-Ion Secondary Batteries
journal, January 2001

  • Matsuta, Shigeki; Kato, Yoshio; Ota, Taeko
  • Journal of The Electrochemical Society, Vol. 148, Issue 1
  • DOI: 10.1149/1.1339025

The Study of Surface Phenomena Related to Electrochemical Lithium Intercalation into Li[sub x]MO[sub y] Host Materials (M = Ni, Mn)
journal, January 2000

  • Aurbach, Doron; Gamolsky, Kira; Markovsky, Boris
  • Journal of The Electrochemical Society, Vol. 147, Issue 4
  • DOI: 10.1149/1.1393357

New insights into the interactions between electrode materials and electrolyte solutions for advanced nonaqueous batteries
journal, September 1999


Common Electroanalytical Behavior of Li Intercalation Processes into Graphite and Transition Metal Oxides
journal, January 1998

  • Aurbach, Doron
  • Journal of The Electrochemical Society, Vol. 145, Issue 9
  • DOI: 10.1149/1.1838758

The study of the anodic stability of alkyl carbonate solutions by in situ FTIR spectroscopy, EQCM, NMR and MS
journal, February 2001


Electrolyte Effects on Spinel Dissolution and Cathodic Capacity Losses in 4 V Li∕Li[sub x]Mn[sub 2]O[sub 4] Rechargeable Cells
journal, January 1997

  • Jang, Dong H.
  • Journal of The Electrochemical Society, Vol. 144, Issue 10
  • DOI: 10.1149/1.1838016

Dissolution of Spinel Oxides and Capacity Losses in 4V Li / LixMn2O4 Cells
journal, January 1996

  • Jang, Dong H.; Shin, Young J.; Oh, Seung M.
  • Journal of The Electrochemical Society, Vol. 143, Issue 7, p. 2204-2211
  • DOI: 10.1149/1.1836981

Electrolyte Reactions with the Surface of High Voltage LiNi[sub 0.5]Mn[sub 1.5]O[sub 4] Cathodes for Lithium-Ion Batteries
journal, January 2010

  • Yang, Li; Ravdel, Boris; Lucht, Brett L.
  • Electrochemical and Solid-State Letters, Vol. 13, Issue 8
  • DOI: 10.1149/1.3428515

Aspects of the Surface Layer Formation on Li[sub 1+x]Mn[sub 2]O[sub 4−δ] during Electrochemical Cycling
journal, January 2010

  • Simmen, F.; Hintennach, A.; Horisberger, M.
  • Journal of The Electrochemical Society, Vol. 157, Issue 9
  • DOI: 10.1149/1.3464798

Film Formation at Positive Electrodes in Lithium-Ion Batteries
journal, January 2005

  • Würsig, Andreas; Buqa, Hilmi; Holzapfel, Michael
  • Electrochemical and Solid-State Letters, Vol. 8, Issue 1
  • DOI: 10.1149/1.1836114

Rechargeable Li[sub 1+x]Mn[sub 2]O[sub 4]∕Carbon Cells with a New Electrolyte Composition
journal, January 1993

  • Guyomard, D.
  • Journal of The Electrochemical Society, Vol. 140, Issue 11
  • DOI: 10.1149/1.2220987

Dynamic Structural Changes at LiMn 2 O 4 /Electrolyte Interface during Lithium Battery Reaction
journal, November 2010

  • Hirayama, Masaaki; Ido, Hedekazu; Kim, KyungSu
  • Journal of the American Chemical Society, Vol. 132, Issue 43
  • DOI: 10.1021/ja105389t

Characterization of Electrode/Electrolyte Interface with X-Ray Reflectometry and Epitaxial-Film LiMn[sub 2]O[sub 4] Electrode
journal, January 2007

  • Hirayama, Masaaki; Sonoyama, Noriyuki; Ito, Masumi
  • Journal of The Electrochemical Society, Vol. 154, Issue 11
  • DOI: 10.1149/1.2778853

Mechanism for Limited 55°C Storage Performance of Li[sub 1.05]Mn[sub 1.95]O[sub 4] Electrodes
journal, January 1999

  • Du Pasquier, A.
  • Journal of The Electrochemical Society, Vol. 146, Issue 2
  • DOI: 10.1149/1.1391625

Surface Layer Formation on Thin-Film LiMn[sub 2]O[sub 4] Electrodes at Elevated Temperatures
journal, January 2001

  • Matsuo, Y.; Kostecki, R.; McLarnon, F.
  • Journal of The Electrochemical Society, Vol. 148, Issue 7
  • DOI: 10.1149/1.1373658

Capacity Fading on Cycling of 4 V Li∕LiMn[sub 2]O[sub 4] Cells
journal, January 1997

  • Xia, Yongyao
  • Journal of The Electrochemical Society, Vol. 144, Issue 8
  • DOI: 10.1149/1.1837870

The Reaction of Charged Cathodes with Nonaqueous Solvents and Electrolytes: II. LiMn[sub 2]O[sub 4] charged to 4.2 V
journal, January 2001

  • MacNeil, D. D.; Dahn, J. R.
  • Journal of The Electrochemical Society, Vol. 148, Issue 11
  • DOI: 10.1149/1.1407246

Materials' effects on the elevated and room temperature performance of CLiMn2O4 Li-ion batteries
journal, November 1997


Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: A joint experimental and theoretical study
journal, January 2011

  • Xu, Bo; Fell, Christopher R.; Chi, Miaofang
  • Energy & Environmental Science, Vol. 4, Issue 6
  • DOI: 10.1039/c1ee01131f

Capacity Fade of Li[sub 1+x]Mn[sub 2−x]O[sub 4]-Based Lithium-Ion Cells
journal, January 2006

  • Chen, Zonghai; Amine, K.
  • Journal of The Electrochemical Society, Vol. 153, Issue 2
  • DOI: 10.1149/1.2147073

Anodic oxidation of propylene carbonate and ethylene carbonate on graphite electrodes
journal, April 1995


Self-Discharge of LiMn[sub 2]O[sub 4]/C Li-Ion Cells in Their Discharged State
journal, January 1998

  • Blyr, A.
  • Journal of The Electrochemical Society, Vol. 145, Issue 1
  • DOI: 10.1149/1.1838235

Capacity Fading of Graphite Electrodes Due to the Deposition of Manganese Ions on Them in Li-Ion Batteries
journal, January 2002

  • Tsunekawa, Hajime; Tanimoto,a, Satoshi; Marubayashi, Ryoji
  • Journal of The Electrochemical Society, Vol. 149, Issue 10
  • DOI: 10.1149/1.1502686

Improved lithium manganese oxide spinel/graphite Li-ion cells for high-power applications
journal, April 2004


Advanced cathode materials for high-power applications
journal, August 2005


A study on capacity fading of lithium-ion battery with manganese spinel positive electrode during cycling
journal, April 2006


Preparation of a new crystal form of manganese dioxide: λ-MnO2
journal, September 1981


Simulation of the surface structure of lithium manganese oxide spinel
journal, May 2011


First-principles study of γ -Al 2 O 3 (100) surface
journal, June 2009


Atomistic simulation of the surface structure of electrolytic manganese dioxide
journal, November 2009


First-principles study of the structure of stoichiometric and Mn-deficient MnO2
journal, July 2003


First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO 2 Surfaces
journal, August 2011

  • Oxford, Gloria A. E.; Chaka, Anne M.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 34
  • DOI: 10.1021/jp2037137

Anodic Stability of Several Anions Examined by Ab Initio Molecular Orbital and Density Functional Theories
journal, January 2002

  • Ue, Makoto; Murakami, Akinori; Nakamura, Shinichiro
  • Journal of The Electrochemical Society, Vol. 149, Issue 12
  • DOI: 10.1149/1.1517579

Intrinsic Anion Oxidation Potentials
journal, November 2006

  • Johansson, Patrik
  • The Journal of Physical Chemistry A, Vol. 110, Issue 44
  • DOI: 10.1021/jp0653297

Computation of Thermodynamic Oxidation Potentials of Organic Solvents Using Density Functional Theory
journal, January 2001

  • Zhang, Xuerong; Pugh, James K.; Ross, Philip N.
  • Journal of The Electrochemical Society, Vol. 148, Issue 5
  • DOI: 10.1149/1.1362546

Theoretical Investigations on Oxidative Stability of Solvents and Oxidative Decomposition Mechanism of Ethylene Carbonate for Lithium Ion Battery Use
journal, December 2009

  • Xing, Lidan; Li, Weishan; Wang, Chaoyang
  • The Journal of Physical Chemistry B, Vol. 113, Issue 52
  • DOI: 10.1021/jp9074064

Theoretical Insight into Oxidative Decomposition of Propylene Carbonate in the Lithium Ion Battery
journal, April 2009

  • Xing, Lidan; Wang, Chaoyang; Li, Weishan
  • The Journal of Physical Chemistry B, Vol. 113, Issue 15
  • DOI: 10.1021/jp810279h

Density Functional Theory Study of the Role of Anions on the Oxidative Decomposition Reaction of Propylene Carbonate
journal, December 2011

  • Xing, Lidan; Borodin, Oleg; Smith, Grant D.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 47
  • DOI: 10.1021/jp206153n

Quantum Chemistry Studies of the Oxidative Stability of Carbonate, Sulfone and Sulfonate-Based Electrolytes Doped with BF
conference, January 2011

  • Borodin, Oleg; Jow, T. R.
  • 218th ECS Meeting, ECS Transactions
  • DOI: 10.1149/1.3563092

Simulation of Aqueous Dissolution of Lithium Manganate Spinel from First Principles
journal, February 2012

  • Benedek, R.; Thackeray, M. M.; Low, J.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 6
  • DOI: 10.1021/jp208793k

Pourbaix-like phase diagram for lithium manganese spinels in acid
journal, January 2010

  • Benedek, R.; Thackeray, M. M.; van de Walle, A.
  • J. Mater. Chem., Vol. 20, Issue 2
  • DOI: 10.1039/B913226K

Free Energy for Protonation Reaction in Lithium-Ion Battery Cathode Materials
journal, September 2008

  • Benedek, R.; Thackeray, M. M.; van de Walle, A.
  • Chemistry of Materials, Vol. 20, Issue 17
  • DOI: 10.1021/cm703042r

Free Energies for Acid Attack Reactions of Lithium Cobaltate
journal, January 2008

  • Benedek, R.; van de Walle, A.
  • Journal of The Electrochemical Society, Vol. 155, Issue 10
  • DOI: 10.1149/1.2954958

Reaction Energy for LiMn[sub 2]O[sub 4] Spinel Dissolution in Acid
journal, January 2006

  • Benedek, R.; Thackeray, M. M.
  • Electrochemical and Solid-State Letters, Vol. 9, Issue 6
  • DOI: 10.1149/1.2188071

Crystallographic facetting in solid-state reacted LiMn2O4 spinel powder
journal, June 2001


Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

First-principles prediction of redox potentials in transition-metal compounds with LDA + U
journal, December 2004


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Tests of functionals for systems with fractional electron number
journal, April 2007

  • Vydrov, Oleg A.; Scuseria, Gustavo E.; Perdew, John P.
  • The Journal of Chemical Physics, Vol. 126, Issue 15
  • DOI: 10.1063/1.2723119

Why does the B3LYP hybrid functional fail for metals?
journal, July 2007

  • Paier, Joachim; Marsman, Martijn; Kresse, Georg
  • The Journal of Chemical Physics, Vol. 127, Issue 2
  • DOI: 10.1063/1.2747249

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Computational Studies of Polysiloxanes: Oxidation Potentials and Decomposition Reactions
journal, May 2011

  • Assary, Rajeev S.; Curtiss, Larry A.; Redfern, Paul C.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 24
  • DOI: 10.1021/jp2019796

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997


Cobalt−Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 2. Mechanism from First Principles
journal, September 2010

  • Leung, Kevin; Nielsen, Ida M. B.; Sai, Na
  • The Journal of Physical Chemistry A, Vol. 114, Issue 37
  • DOI: 10.1021/jp1012335

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?
journal, June 2009

  • Roy, Lindsay E.; Jakubikova, Elena; Guthrie, M. Graham
  • The Journal of Physical Chemistry A, Vol. 113, Issue 24
  • DOI: 10.1021/jp811388w

Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes*
journal, January 2009

  • Galstyan, Artur; Knapp, Ernst-Walter
  • Journal of Computational Chemistry, Vol. 30, Issue 2
  • DOI: 10.1002/jcc.21029

Density functional theory for transition metals and transition metal chemistry
journal, January 2009

  • Cramer, Christopher J.; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 46
  • DOI: 10.1039/b907148b

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Escaping free-energy minima
journal, September 2002

  • Laio, A.; Parrinello, M.
  • Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
  • DOI: 10.1073/pnas.202427399

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
journal, June 2003


Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
journal, November 2008


Autoionization in Liquid Water
journal, March 2001


Small polaron migration in LixMn2O4: From first principles calculations
journal, July 2009


    Works referencing / citing this record:

    The interaction of ethylammonium tetrafluoroborate [EtNH 3 + ][BF 4 ] ionic liquid on the Li(001) surface: towards understanding early SEI formation on Li metal
    journal, January 2019

    • Clarke-Hannaford, Jonathan; Breedon, Michael; Best, Adam S.
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 19
    • DOI: 10.1039/c9cp01200a

    Editors' Choice—Coating-Dependent Electrode-Electrolyte Interface for Ni-Rich Positive Electrodes in Li-Ion Batteries
    journal, January 2019

    • Karayaylali, Pinar; Tatara, Ryoichi; Zhang, Yirui
    • Journal of The Electrochemical Society, Vol. 166, Issue 6
    • DOI: 10.1149/2.0461906jes

    Correlation between manganese dissolution and dynamic phase stability in spinel-based lithium-ion battery
    journal, October 2019


    Electrochemical Stability of Functionalized Cyclic Phosphonium ( CylP + n A ) Ionic Liquid Based Battery Electrolytes
    journal, January 2016

    • Dathar, Gopi Krishna Phani; Pandian, Shanthi; Raju, Srinivasa G.
    • Journal of The Electrochemical Society, Vol. 163, Issue 6
    • DOI: 10.1149/2.1131606jes

    Kinetics‐Controlled Degradation Reactions at Crystalline LiPON/Li x CoO 2 and Crystalline LiPON/Li‐Metal Interfaces
    journal, March 2018

    • Leung, Kevin; Pearse, Alexander J.; Talin, A. Alec
    • ChemSusChem, Vol. 11, Issue 12
    • DOI: 10.1002/cssc.201800027

    Towards high throughput screening of electrochemical stability of battery electrolytes
    journal, August 2015


    Probing Surface Chemistry Changes Using LiCoO 2 -only Electrodes in Li-Ion Batteries
    journal, January 2018

    • Gauthier, Magali; Karayaylali, Pinar; Giordano, Livia
    • Journal of The Electrochemical Society, Vol. 165, Issue 7
    • DOI: 10.1149/2.0431807jes

    Electrochemical and Electronic Charge Transport Properties of Ni-Doped LiMn2O4 Spinel Obtained from Polyol-Mediated Synthesis
    journal, May 2018

    • Yang, Shuo; Schmidt, Dirk; Khetan, Abhishek
    • Materials, Vol. 11, Issue 5
    • DOI: 10.3390/ma11050806

    Revealing electrolyte oxidation via carbonate dehydrogenation on Ni-based oxides in Li-ion batteries by in situ Fourier transform infrared spectroscopy
    journal, January 2020

    • Zhang, Yirui; Katayama, Yu; Tatara, Ryoichi
    • Energy & Environmental Science, Vol. 13, Issue 1
    • DOI: 10.1039/c9ee02543j

    Theoretical Insights into Oxidation States of Transition Metals at (001) and (111) LiNi 0.5 Mn 1.5 O 4 Spinel Surfaces
    journal, January 2018

    • Intan, Nadia N.; Klyukin, Konstantin; Alexandrov, Vitaly
    • Journal of The Electrochemical Society, Vol. 165, Issue 5
    • DOI: 10.1149/2.1251805jes

    Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties
    journal, January 2014

    • Islam, M. Saiful; Fisher, Craig A. J.
    • Chem. Soc. Rev., Vol. 43, Issue 1
    • DOI: 10.1039/c3cs60199d

    First-principles study on thermodynamic stability of the hybrid interfacial structure of LiMn 2 O 4 cathode and carbonate electrolyte in Li-ion batteries
    journal, January 2018

    • Choi, Daehyeon; Kang, Joonhee; Park, Jinwoo
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 17
    • DOI: 10.1039/c7cp08037a

    Transition Metal Dissolution, Ion Migration, Electrocatalytic Reduction and Capacity Loss in Lithium-Ion Full Cells
    journal, December 2016

    • Gilbert, James A.; Shkrob, Ilya A.; Abraham, Daniel P.
    • Journal of The Electrochemical Society, Vol. 164, Issue 2
    • DOI: 10.1149/2.1111702jes

    A perspective on the high-voltage LiMn1.5Ni0.5O4 spinel cathode for lithium-ion batteries
    journal, January 2014

    • Manthiram, Arumugam; Chemelewski, Katharine; Lee, Eun-Sung
    • Energy & Environmental Science, Vol. 7, Issue 4
    • DOI: 10.1039/c3ee42981d

    Electrochemical and Electronic Charge Transport Properties of Ni-Doped LiMn2O4 Spinel Obtained from Polyol-Mediated Synthesis
    text, January 2018