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

This content will become publicly available on September 10, 2021

Title: Insights into lithium ion deposition on lithium metal surfaces

Abstract

Barriers for desolvation, diffusion through electrolyte, and reduction on metal surface and electrolyte effects are evaluated.

Authors:
 [1]; ORCiD logo [1]
  1. Department of Chemical Engineering, Texas A&M University, College Station, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office
OSTI Identifier:
1664435
Grant/Contract Number:  
EE-0008210
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 22 Journal Issue: 37; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Angarita-Gomez, Stefany, and Balbuena, Perla B. Insights into lithium ion deposition on lithium metal surfaces. United Kingdom: N. p., 2020. Web. https://doi.org/10.1039/D0CP03399E.
Angarita-Gomez, Stefany, & Balbuena, Perla B. Insights into lithium ion deposition on lithium metal surfaces. United Kingdom. https://doi.org/10.1039/D0CP03399E
Angarita-Gomez, Stefany, and Balbuena, Perla B. Wed . "Insights into lithium ion deposition on lithium metal surfaces". United Kingdom. https://doi.org/10.1039/D0CP03399E.
@article{osti_1664435,
title = {Insights into lithium ion deposition on lithium metal surfaces},
author = {Angarita-Gomez, Stefany and Balbuena, Perla B.},
abstractNote = {Barriers for desolvation, diffusion through electrolyte, and reduction on metal surface and electrolyte effects are evaluated.},
doi = {10.1039/D0CP03399E},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 37,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on September 10, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

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

Challenges for Rechargeable Li Batteries
journal, February 2010

  • Goodenough, John B.; Kim, Youngsik
  • Chemistry of Materials, Vol. 22, Issue 3, p. 587-603
  • DOI: 10.1021/cm901452z

Role of Disproportionation in the Dissolution of Mn from Lithium Manganate Spinel
journal, September 2017


Pathways for practical high-energy long-cycling lithium metal batteries
journal, February 2019


Projector augmented-wave method
journal, December 1994


Electrolytes for Rechargeable Lithium–Air Batteries
journal, February 2020

  • Lai, Jingning; Xing, Yi; Chen, Nan
  • Angewandte Chemie International Edition, Vol. 59, Issue 8
  • DOI: 10.1002/anie.201903459

Mesoscale Complexations in Lithium Electrodeposition
journal, July 2018

  • Hao, Feng; Verma, Ankit; Mukherjee, Partha P.
  • ACS Applied Materials & Interfaces, Vol. 10, Issue 31
  • DOI: 10.1021/acsami.8b08796

Diffusion-Limited Aggregation, a Kinetic Critical Phenomenon
journal, November 1981


Regulating Li deposition at artificial solid electrolyte interphases
journal, January 2017

  • Fan, Lei; Zhuang, Houlong L.; Gao, Lina
  • Journal of Materials Chemistry A, Vol. 5, Issue 7
  • DOI: 10.1039/C6TA10204B

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


Electrochemical aspects of the generation of ramified metallic electrodeposits
journal, December 1990


Localized high concentration electrolyte behavior near a lithium–metal anode surface
journal, January 2019

  • Zheng, Yu; Soto, Fernando A.; Ponce, Victor
  • Journal of Materials Chemistry A, Vol. 7, Issue 43
  • DOI: 10.1039/C9TA08935G

The suppression of lithium dendrite growth in lithium sulfur batteries: A review
journal, October 2017


Surface diffusion manifestation in electrodeposition of metal anodes
journal, January 2020

  • Vishnugopi, Bairav S.; Hao, Feng; Verma, Ankit
  • Physical Chemistry Chemical Physics, Vol. 22, Issue 20
  • DOI: 10.1039/D0CP01352H

Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries
journal, March 2014

  • Yamada, Yuki; Furukawa, Keizo; Sodeyama, Keitaro
  • Journal of the American Chemical Society, Vol. 136, Issue 13, p. 5039-5046
  • DOI: 10.1021/ja412807w

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


Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free-Energy Simulations
journal, June 2018

  • Klyukin, Konstantin; Rosso, Kevin M.; Alexandrov, Vitaly
  • The Journal of Physical Chemistry C, Vol. 122, Issue 28
  • DOI: 10.1021/acs.jpcc.8b03743

Blue Moon Approach to Rare Events
journal, September 2004


Elucidating mechanisms of Li plating on Li anodes of lithium-based batteries
journal, September 2018


Self-diffusion barriers: possible descriptors for dendrite growth in batteries?
journal, January 2018

  • Jäckle, Markus; Helmbrecht, Katharina; Smits, Malte
  • Energy & Environmental Science, Vol. 11, Issue 12
  • DOI: 10.1039/C8EE01448E

Toward Safe Lithium Metal Anode in Rechargeable Batteries: A Review
journal, July 2017


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO 2 (110) Surface
journal, June 2019

  • Klyukin, Konstantin; Zagalskaya, Alexandra; Alexandrov, Vitaly
  • The Journal of Physical Chemistry C, Vol. 123, Issue 36
  • DOI: 10.1021/acs.jpcc.9b03418

Annealing kinetics of electrodeposited lithium dendrites
journal, October 2015

  • Aryanfar, Asghar; Cheng, Tao; Colussi, Agustin J.
  • The Journal of Chemical Physics, Vol. 143, Issue 13
  • DOI: 10.1063/1.4930014

Double-Edged Effect of Temperature on Lithium Dendrites
journal, May 2020

  • Vishnugopi, Bairav Sabarish; Hao, Feng; Verma, Ankit
  • ACS Applied Materials & Interfaces, Vol. 12, Issue 21
  • DOI: 10.1021/acsami.0c04355

Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces
journal, January 2020

  • Ospina-Acevedo, Francisco; Guo, Ningxuan; Balbuena, Perla B.
  • Journal of Materials Chemistry A, Vol. 8, Issue 33
  • DOI: 10.1039/D0TA05132B

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

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

Recent progresses in the suppression method based on the growth mechanism of lithium dendrite
journal, March 2018


Interconnected hollow carbon nanospheres for stable lithium metal anodes
journal, July 2014

  • Zheng, Guangyuan; Lee, Seok Woo; Liang, Zheng
  • Nature Nanotechnology, Vol. 9, Issue 8
  • DOI: 10.1038/nnano.2014.152

Stable Lithium Electrodeposition at Ultra-High Current Densities Enabled by 3D PMF/Li Composite Anode
journal, February 2018

  • Fan, Lei; Zhuang, Houlong L.; Zhang, Weidong
  • Advanced Energy Materials, Vol. 8, Issue 15
  • DOI: 10.1002/aenm.201703360

Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives
journal, January 2019


Improved Li-Metal Cycling Performance in High Concentrated Electrolytes for Li-O 2 Batteries
journal, July 2018

  • Pranay Reddy, K.; Fischer, Philipp; Marinaro, Mario
  • ChemElectroChem, Vol. 5, Issue 19
  • DOI: 10.1002/celc.201800686

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


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

Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces
journal, August 1988

  • Maple, J. R.; Dinur, U.; Hagler, A. T.
  • Proceedings of the National Academy of Sciences, Vol. 85, Issue 15, p. 5350-5354
  • DOI: 10.1073/pnas.85.15.5350

Structure and dynamics in the lithium solvation shell of nonaqueous electrolytes
journal, April 2019


Fast lithium growth and short circuit induced by localized-temperature hotspots in lithium batteries
journal, May 2019


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


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

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
  • DOI: 10.1039/C9CP06020K

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

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
  • DOI: 10.1039/C9TA00987F

Research Progress towards Understanding the Unique Interfaces between Concentrated Electrolytes and Electrodes for Energy Storage Applications
journal, March 2017

  • Zheng, Jianming; Lochala, Joshua A.; Kwok, Alexander
  • Advanced Science, Vol. 4, Issue 8
  • DOI: 10.1002/advs.201700032

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


A consideration of the morphology of electrochemically deposited lithium in an organic electrolyte
journal, August 1998


Solvation Sheath of Li + in Nonaqueous Electrolytes and Its Implication of Graphite/Electrolyte Interface Chemistry
journal, May 2007

  • Xu, Kang; Lam, Yiufai; Zhang, Sheng S.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 20
  • DOI: 10.1021/jp068691u

Improving cyclability of Li metal batteries at elevated temperatures and its origin revealed by cryo-electron microscopy
journal, July 2019


Three-dimensional bilayer garnet solid electrolyte based high energy density lithium metal–sulfur batteries
journal, January 2017

  • Fu, Kun (Kelvin); Gong, Yunhui; Hitz, Gregory T.
  • Energy & Environmental Science, Vol. 10, Issue 7
  • DOI: 10.1039/C7EE01004D

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Electrochemomechanics of lithium dendrite growth
journal, January 2019

  • Jana, Aniruddha; Woo, Sang Inn; Vikrant, K. S. N.
  • Energy & Environmental Science, Vol. 12, Issue 12
  • DOI: 10.1039/C9EE01864F

In situ analytical techniques for battery interface analysis
journal, January 2018

  • Tripathi, Alok M.; Su, Wei-Nien; Hwang, Bing Joe
  • Chemical Society Reviews, Vol. 47, Issue 3
  • DOI: 10.1039/C7CS00180K

Deciphering the Ethylene Carbonate–Propylene Carbonate Mystery in Li-Ion Batteries
journal, January 2018


A review of lithium deposition in lithium-ion and lithium metal secondary batteries
journal, May 2014


Self-heating–induced healing of lithium dendrites
journal, March 2018


First-Principles Investigation of Lithium Polysulfide Structure and Behavior in Solution
journal, September 2017

  • Kamphaus, Ethan P.; Balbuena, Perla B.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 39
  • DOI: 10.1021/acs.jpcc.7b04822

Detection of subsurface structures underneath dendrites formed on cycled lithium metal electrodes
journal, November 2013

  • Harry, Katherine J.; Hallinan, Daniel T.; Parkinson, Dilworth Y.
  • Nature Materials, Vol. 13, Issue 1
  • DOI: 10.1038/nmat3793

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

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
journal, November 2015

  • Cheng, Tao; Xiao, Hai; Goddard, William A.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 23
  • DOI: 10.1021/acs.jpclett.5b02247