DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: A Critical Analysis of Chemical and Electrochemical Oxidation Mechanisms in Li-Ion Batteries

Journal Article · · Journal of Physical Chemistry Letters
ORCiD logo [1];  [2];  [2];  [3]; ORCiD logo [3]; ORCiD logo [4]
  1. Department of Materials Science and Engineering, University of California, Berkeley, 210 Hearst Memorial Mining Building, Berkeley, California 94720, United States, Materials Science Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States
  2. Department of Materials Science and Engineering, University of California, Berkeley, 210 Hearst Memorial Mining Building, Berkeley, California 94720, United States
  3. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, 201 Gilman Hall, Berkeley, California 94720, United States, Energy Storage and Distributed Resources, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States
  4. Department of Materials Science and Engineering, University of California, Berkeley, 210 Hearst Memorial Mining Building, Berkeley, California 94720, United States, Molecular Foundry, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States

Not Available

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); USDOE Office of Science (SC), Office of Workforce Development for Teachers & Scientists (WDTS)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
2278728
Journal Information:
Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 2 Vol. 15; ISSN 1948-7185
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (72)

Face to Face at the Cathode Electrolyte Interphase: From Interface Features to Interphase Formation and Dynamics journal January 2022
Structural and Chemical Evolution of the Layered Li-Excess Li x MnO 3 as a Function of Li Content from First-Principles Calculations journal June 2014
Improved Cycling Performance of Li-Excess Cation-Disordered Cathode Materials upon Fluorine Substitution journal November 2018
Quantitative Decoupling of Oxygen‐Redox and Manganese‐Redox Voltage Hysteresis in a Cation‐Disordered Rock Salt Cathode journal April 2023
Research Progress in Lithium‐Excess Disordered Rock‐Salt Oxides Cathode journal October 2022
Review of Chemical Reactivity of Singlet Oxygen with Organic Fuels and Contaminants journal December 2020
In Situ Structural and Electrochemical Study of Ni1−xCoxO2 Metastable Oxides Prepared by Soft Chemistry journal October 1999
Dissociative electron transfer reactions journal March 1998
New Mechanistic and Synthetic Aspects of Singlet Oxygen Chemistry journal November 2000
LiPF6–EC–EMC electrolyte for Li-ion battery journal April 2002
Electrolytes for advanced batteries journal September 1999
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal February 2013
A review of gas evolution in lithium ion batteries journal May 2020
A disordered rock-salt Li-excess cathode material with high capacity and substantial oxygen redox activity: Li 1.25 Nb 0.25 Mn 0.5 O 2 journal November 2015
Oxygen hole formation controls stability in LiNiO2 cathodes journal July 2023
Functional electrolytes: Novel type additives for cathode materials, providing high cycleability performance journal February 2006
Singlet oxygen evolution from layered transition metal oxide cathode materials and its implications for lithium-ion batteries journal October 2018
Surface Lithium Carbonate Influences Electrolyte Degradation via Reactive Oxygen Attack in Lithium-Excess Cathode Materials journal May 2021
Reaction of Singlet Oxygen with the Ethylene Group: Implications for Electrolyte Stability in Li-Ion and Li-O2 Batteries journal April 2021
Singlet Oxygen Reactivity with Carbonate Solvents Used for Li-Ion Battery Electrolytes journal October 2018
Theoretical Prediction of the Strong Solvent Effect on Reduced Ethylene Carbonate Ring-Opening and Its Impact on Solid Electrolyte Interphase Evolution journal July 2019
Chemical Reactivity Descriptor for the Oxide-Electrolyte Interface in Li-Ion Batteries journal August 2017
Chemical versus Electrochemical Electrolyte Oxidation on NMC111, NMC622, NMC811, LNMO, and Conductive Carbon journal September 2017
Solvent Degradation and Polymerization in the Li-Metal Battery: Organic-Phase Formation in Solid-Electrolyte Interphases journal January 2022
Impact of Selected LiPF 6 Hydrolysis Products on the High Voltage Stability of Lithium-Ion Battery Cells journal November 2016
Ab Initio Modeling of Electrolyte Molecule Ethylene Carbonate Decomposition Reaction on Li(Ni,Mn,Co)O 2 Cathode Surface journal June 2017
Critical Factors Controlling Superoxide Reactions in Lithium–Oxygen Batteries journal March 2020
Hydrolysis of LiPF 6 -Containing Electrolyte at High Voltage journal May 2021
Role of Electrolyte Oxidation and Difluorophosphoric Acid Generation in Crossover and Capacity Fade in Lithium Ion Batteries journal October 2021
Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries journal March 2022
Onset Potential for Electrolyte Oxidation and Ni-Rich Cathode Degradation in Lithium-Ion Batteries journal September 2022
Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases journal December 2022
Correlation Between Oxygen Vacancy, Microstrain, and Cation Distribution in Lithium-Excess Layered Oxides During the First Electrochemical Cycle journal April 2013
Physical Mechanisms of Generation and Deactivation of Singlet Oxygen journal May 2003
Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries journal October 2004
Electrolytes and Interphases in Li-Ion Batteries and Beyond journal October 2014
Theoretical Studies To Understand Surface Chemistry on Carbon Anodes for Lithium-Ion Batteries:  Reduction Mechanisms of Ethylene Carbonate journal November 2001
Electrolyte Oxidation Pathways in Lithium-Ion Batteries journal July 2020
Nanostructure Transformation as a Signature of Oxygen Redox in Li-Rich 3d and 4d Cathodes journal April 2021
The Only Stable State of O 2 - Is the X 2 Π g Ground State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV journal October 2003
Predicting Solvent Stability in Aprotic Electrolyte Li–Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical (O 2 •– ) journal November 2011
Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy journal January 2013
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
  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n
journal May 2009
Raman Evidence for Late Stage Disproportionation in a Li–O2 Battery journal July 2014
Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen journal March 2016
Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides journal February 2019
Quantum chemical calculations of lithium-ion battery electrolyte and interphase species journal August 2021
The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries journal January 2016
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
Revealing electrolyte oxidation via carbonate dehydrogenation on Ni-based oxides in Li-ion batteries by in situ Fourier transform infrared spectroscopy journal January 2020
Two electrolyte decomposition pathways at nickel-rich cathode surfaces in lithium-ion batteries journal January 2022
Chasing protons in lithium-ion batteries journal January 2022
Predictive stochastic analysis of massive filter-based electrochemical reaction networks journal January 2023
A database of molecular properties integrated in the Materials Project journal January 2023
Oxidation induced decomposition of ethylene carbonate from DFT calculations – importance of explicitly treating surrounding solvent journal January 2012
Evidence for lithium superoxide-like species in the discharge product of a Li–O2 battery journal January 2013
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy journal January 2014
Property-optimized Gaussian basis sets for molecular response calculations journal October 2010
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package journal August 2021
Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries journal December 2015
Toward Reliable Values of Electrochemical Stability Limits for Electrolytes journal January 1999
Oxygen Transport Properties of Organic Electrolytes and Performance of Lithium/Oxygen Battery journal January 2003
Electrochemical Properties of Quaternary Ammonium Salts for Electrochemical Capacitors journal January 1997
Assessing the Oxidation Behavior of EC:DMC Based Electrolyte on Non-Catalytically Active Surface journal January 2020
Perspective—Surface Reactions of Electrolyte with LiNi x Co y Mn z O 2 Cathodes for Lithium Ion Batteries journal June 2020
Oxygen Release and Its Effect on the Cycling Stability of LiNi x Mn y Co z O 2 (NMC) Cathode Materials for Li-Ion Batteries journal January 2017
Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn 2 O 4 Cathode journal January 2014
Quantification of PF 5 and POF 3 from Side Reactions of LiPF 6 in Li-Ion Batteries journal January 2018
Anodic Oxidation of Conductive Carbon and Ethylene Carbonate in High-Voltage Li-Ion Batteries Quantified by On-Line Electrochemical Mass Spectrometry journal January 2015
The absolute electrode potential: an explanatory note (Recommendations 1986) journal January 1986
The Solid Electrolyte Interphase – The Most Important and the Least Understood Solid Electrolyte in Rechargeable Li Batteries journal December 2009
Data for "A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries" dataset January 2023