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

Title: Effects of charged interfaces on electrolyte decomposition at the lithium metal anode

Authors:
;
Publication Date:
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1637366
Grant/Contract Number:  
EE0008210; AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Power Sources
Additional Journal Information:
Journal Name: Journal of Power Sources Journal Volume: 472 Journal Issue: C; Journal ID: ISSN 0378-7753
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English

Citation Formats

Camacho-Forero, Luis E., and Balbuena, Perla B.. Effects of charged interfaces on electrolyte decomposition at the lithium metal anode. Netherlands: N. p., 2020. Web. https://doi.org/10.1016/j.jpowsour.2020.228449.
Camacho-Forero, Luis E., & Balbuena, Perla B.. Effects of charged interfaces on electrolyte decomposition at the lithium metal anode. Netherlands. https://doi.org/10.1016/j.jpowsour.2020.228449
Camacho-Forero, Luis E., and Balbuena, Perla B.. Thu . "Effects of charged interfaces on electrolyte decomposition at the lithium metal anode". Netherlands. https://doi.org/10.1016/j.jpowsour.2020.228449.
@article{osti_1637366,
title = {Effects of charged interfaces on electrolyte decomposition at the lithium metal anode},
author = {Camacho-Forero, Luis E. and Balbuena, Perla B.},
abstractNote = {},
doi = {10.1016/j.jpowsour.2020.228449},
journal = {Journal of Power Sources},
number = C,
volume = 472,
place = {Netherlands},
year = {2020},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.jpowsour.2020.228449

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Electrolyte Solutions for “Beyond Li-Ion Batteries”: Li-S, Li-O 2 , and Mg Batteries
journal, January 2019

  • Sharon, Daniel; Salama, Michael; Attias, Ran
  • The Electrochemical Society Interface, Vol. 28, Issue 2
  • DOI: 10.1149/2.F07192if

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
  • DOI: 10.1039/c2ee21892e

Issues and challenges facing rechargeable lithium batteries
journal, November 2001

  • Tarascon, J.-M.; Armand, M.
  • Nature, Vol. 414, Issue 6861, p. 359-367
  • DOI: 10.1038/35104644

A review on the status and challenges of electrocatalysts in lithium-sulfur batteries
journal, July 2019


High Energy Density Lithium-Sulfur Batteries: Challenges of Thick Sulfur Cathodes
journal, March 2015

  • Lv, Dongping; Zheng, Jianming; Li, Qiuyan
  • Advanced Energy Materials, Vol. 5, Issue 16, Article No. 1402290
  • DOI: 10.1002/aenm.201402290

Li–O2 and Li–S batteries with high energy storage
journal, January 2012

  • Bruce, Peter G.; Freunberger, Stefan A.; Hardwick, Laurence J.
  • Nature Materials, Vol. 11, Issue 1, p. 19-29
  • DOI: 10.1038/nmat3191

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
  • DOI: 10.1002/aenm.201770141

Key Issues Hindering a Practical Lithium-Metal Anode
journal, May 2019


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
  • DOI: 10.1002/aenm.201600811

Rearrange SEI with artificial organic layer for stable lithium metal anode
journal, January 2020


Reviving the lithium metal anode for high-energy batteries
journal, March 2017

  • Lin, Dingchang; Liu, Yayuan; Cui, Yi
  • Nature Nanotechnology, Vol. 12, Issue 3
  • DOI: 10.1038/nnano.2017.16

Self‐Stabilized and Strongly Adhesive Supramolecular Polymer Protective Layer Enables Ultrahigh‐Rate and Large‐Capacity Lithium‐Metal Anode
journal, January 2020

  • Wang, Gang; Chen, Chao; Chen, Yunhua
  • Angewandte Chemie International Edition, Vol. 59, Issue 5
  • DOI: 10.1002/anie.201913351

Suppressing dendrite growth by a functional electrolyte additive for robust Li metal anodes
journal, December 2019


Role of Inorganic Surface Layer on Solid Electrolyte Interphase Evolution at Li-Metal Anodes
journal, August 2019

  • Kamphaus, Ethan P.; Angarita-Gomez, Stefany; Qin, Xueping
  • ACS Applied Materials & Interfaces, Vol. 11, Issue 34
  • DOI: 10.1021/acsami.9b07587

In Situ Chemical Imaging of Solid-Electrolyte Interphase Layer Evolution in Li–S Batteries
journal, May 2017

  • Nandasiri, Manjula I.; Camacho-Forero, Luis E.; Schwarz, Ashleigh M.
  • Chemistry of Materials, Vol. 29, Issue 11
  • DOI: 10.1021/acs.chemmater.7b00374

In situ formation of a multicomponent inorganic-rich SEI layer provides a fast charging and high specific energy Li-metal battery
journal, January 2019

  • Sun, Ho-Hyun; Dolocan, Andrei; Weeks, Jason A.
  • Journal of Materials Chemistry A, Vol. 7, Issue 30
  • DOI: 10.1039/C9TA05063A

Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer
journal, September 2016


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

Comparative Study of Ethylene Carbonate-Based Electrolyte Decomposition at Li, Ca, and Al Anode Interfaces
journal, February 2019

  • Young, Joshua; Kulick, Peter M.; Juran, Taylor R.
  • ACS Applied Energy Materials, Vol. 2, Issue 3
  • DOI: 10.1021/acsaem.8b01707

Towards stable lithium-sulfur batteries: Mechanistic insights into electrolyte decomposition on lithium metal anode
journal, July 2017


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
  • DOI: 10.1021/acs.jpcc.5b08254

High rate and stable cycling of lithium metal anode
journal, February 2015

  • Qian, Jiangfeng; Henderson, Wesley A.; Xu, Wu
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7362

A new class of Solvent-in-Salt electrolyte for high-energy rechargeable metallic lithium batteries
journal, February 2013

  • Suo, Liumin; Hu, Yong-Sheng; Li, Hong
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms2513

Solution-Based Processing of Graphene-Li 2 S Composite Cathodes for Lithium-Ion and Lithium-Sulfur Batteries
journal, February 2014

  • Wu, Feixiang; Lee, Jung Tae; Magasinski, Alexandre
  • Particle & Particle Systems Characterization, Vol. 31, Issue 6
  • DOI: 10.1002/ppsc.201300358

Effects of High and Low Salt Concentration in Electrolytes at Lithium–Metal Anode Surfaces
journal, December 2016

  • Camacho-Forero, Luis E.; Smith, Taylor W.; Balbuena, Perla B.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 1
  • DOI: 10.1021/acs.jpcc.6b10774

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
  • DOI: 10.1039/C4CP04494K

Modeling the electrified solid–liquid interface
journal, November 2008


First-Principles Molecular Dynamics at a Constant Electrode Potential
journal, December 2012


First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion
journal, June 2018


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

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
  • DOI: 10.1039/C7CP06485C

Anion Conformation of Low-Viscosity Room-Temperature Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(fluorosulfonyl) Imide
journal, November 2007

  • Fujii, Kenta; Seki, Shiro; Fukuda, Shuhei
  • The Journal of Physical Chemistry B, Vol. 111, Issue 44
  • DOI: 10.1021/jp074325e

Potential Energy Landscape of Bis(fluorosulfonyl)amide
journal, August 2008

  • Canongia Lopes, José N.; Shimizu, Karina; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 31
  • DOI: 10.1021/jp803309c

Unique Behavior of Dimethoxyethane (DME)/Mg(N(SO 2 CF 3 ) 2 ) 2 Solutions
journal, August 2016

  • Salama, Michael; Shterenberg, Ivgeni; Gizbar, Haim
  • The Journal of Physical Chemistry C, Vol. 120, Issue 35
  • DOI: 10.1021/acs.jpcc.6b07733

Ab initio study of the pseudorotation in 1,3-dioxolane
journal, December 2001


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


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


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

Projector augmented-wave method
journal, December 1994


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


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009


Improved grid-based algorithm for Bader charge allocation
journal, January 2007

  • Sanville, Edward; Kenny, Steven D.; Smith, Roger
  • Journal of Computational Chemistry, Vol. 28, Issue 5
  • DOI: 10.1002/jcc.20575

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


Molecular simulations of electrolyte structure and dynamics in lithium–sulfur battery solvents
journal, January 2018


Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries
journal, November 2013

  • Leung, Kevin; Tenney, Craig M.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 46
  • DOI: 10.1021/jp408974k

Improved modeling of electrified interfaces using the effective screening medium method
journal, October 2013


First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
journal, March 2006


Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory
journal, April 2018

  • Haruyama, Jun; Ikeshoji, Tamio; Otani, Minoru
  • The Journal of Physical Chemistry C, Vol. 122, Issue 18
  • DOI: 10.1021/acs.jpcc.8b01979

Li 2 S growth on graphene: Impact on the electrochemical performance of Li-S batteries
journal, January 2020

  • Longo, Roberto C.; Camacho-Forero, Luis E.; Balbuena, Perla B.
  • The Journal of Chemical Physics, Vol. 152, Issue 1
  • DOI: 10.1063/1.5135304

Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations
journal, January 2017

  • Ikeshoji, Tamio; Otani, Minoru
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 6
  • DOI: 10.1039/C6CP08466D

Advanced capabilities for materials modelling with Quantum ESPRESSO
journal, October 2017

  • Giannozzi, P.; Andreussi, O.; Brumme, T.
  • Journal of Physics: Condensed Matter, Vol. 29, Issue 46
  • DOI: 10.1088/1361-648X/aa8f79

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

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

Optimization methods for finding minimum energy paths
journal, April 2008

  • Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme
  • The Journal of Chemical Physics, Vol. 128, Issue 13
  • DOI: 10.1063/1.2841941

Stable silicon-ionic liquid interface for next-generation lithium-ion batteries
journal, February 2015

  • Piper, Daniela Molina; Evans, Tyler; Leung, Kevin
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7230

Sacrificial Anion Reduction Mechanism for Electrochemical Stability Improvement in Highly Concentrated Li-Salt Electrolyte
journal, June 2014

  • Sodeyama, Keitaro; Yamada, Yuki; Aikawa, Koharu
  • The Journal of Physical Chemistry C, Vol. 118, Issue 26, p. 14091-14097
  • DOI: 10.1021/jp501178n

Bisalt ether electrolytes: a pathway towards lithium metal batteries with Ni-rich cathodes
journal, January 2019

  • Alvarado, Judith; Schroeder, Marshall A.; Pollard, Travis P.
  • Energy & Environmental Science, Vol. 12, Issue 2
  • DOI: 10.1039/C8EE02601G

Novel dual-salts electrolyte solution for dendrite-free lithium-metal based rechargeable batteries with high cycle reversibility
journal, December 2014


Why Bis(fluorosulfonyl)imide Is a “Magic Anion” for Electrochemistry
journal, August 2014

  • Shkrob, Ilya A.; Marin, Timothy W.; Zhu, Ye
  • The Journal of Physical Chemistry C, Vol. 118, Issue 34
  • DOI: 10.1021/jp506567p

Reaction Pathways for Solvent Decomposition on Magnesium Anodes
journal, April 2018

  • Lowe, Jeffrey S.; Siegel, Donald J.
  • The Journal of Physical Chemistry C, Vol. 122, Issue 20
  • DOI: 10.1021/acs.jpcc.8b01752

Interactions of Dimethoxy Ethane with Li 2 O 2 Clusters and Likely Decomposition Mechanisms for Li–O 2 Batteries
journal, April 2013

  • Assary, Rajeev S.; Lau, Kah Chun; Amine, Khalil
  • The Journal of Physical Chemistry C, Vol. 117, Issue 16
  • DOI: 10.1021/jp400229n

Dominant Decomposition Pathways for Ethereal Solvents in Li–O 2 Batteries
journal, April 2015

  • García, Jeannette M.; Horn, Hans W.; Rice, Julia E.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 10
  • DOI: 10.1021/acs.jpclett.5b00529

Radical Decomposition of Ether-Based Electrolytes for Li-S Batteries
journal, January 2017

  • Lodovico, Lucas; Varzi, Alberto; Passerini, Stefano
  • Journal of The Electrochemical Society, Vol. 164, Issue 9
  • DOI: 10.1149/2.0311709jes

Upgrading traditional liquid electrolyte via in situ gelation for future lithium metal batteries
journal, October 2018


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
  • DOI: 10.1149/1.1837858

A New Perspective on the Formation and Structure of the Solid Electrolyte Interface at the Graphite Anode of Li-Ion Cells
journal, January 1999

  • Ein-Eli, Yair
  • Electrochemical and Solid-State Letters, Vol. 2, Issue 5
  • DOI: 10.1149/1.1390787