Lithium-Ion Transport through Complex Interphases in Lithium Metal Batteries

Angarita-Gomez, Stefany; Balbuena, Perla B.

doi:10.1021/acsami.2c16598

Lithium-Ion Transport through Complex Interphases in Lithium Metal Batteries

Journal Article · 15 December 2022 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.2c16598· OSTI ID:2424104

Angarita-Gomez, Stefany ^[1]; ^[1]

Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843, United States

Not provided.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 2424104

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 51 Vol. 14; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (48)

Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces Angarita-Gomez, Stefany; Balbuena, Perla B. Batteries, Vol. 7, Issue 4 https://doi.org/10.3390/batteries7040073	journal	November 2021
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
A Review of Solid Electrolyte Interphases on Lithium Metal Anode Cheng, Xin-Bing; Zhang, Rui; Zhao, Chen-Zi Advanced Science, Vol. 3, Issue 3 https://doi.org/10.1002/advs.201500213	journal	November 2015
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Electrolytes for Rechargeable Lithium–Air Batteries Lai, Jingning; Xing, Yi; Chen, Nan Angewandte Chemie International Edition, Vol. 59, Issue 8 https://doi.org/10.1002/anie.201903459	journal	February 2020
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Artificial Solid‐Electrolyte Interphase for Lithium Metal Batteries Kang, Danmiao; Xiao, Muye; Lemmon, John P. Batteries & Supercaps, Vol. 4, Issue 3 https://doi.org/10.1002/batt.202000225	journal	December 2020
Stable Lithium Electrodeposition at Ultra-High Current Densities Enabled by 3D PMF/Li Composite Anode Fan, Lei; Zhuang, Houlong L.; Zhang, Weidong Advanced Energy Materials, Vol. 8, Issue 15 https://doi.org/10.1002/aenm.201703360	journal	February 2018
Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics Ganesh, P.; Kent, P. R. C.; Jiang, De-en The Journal of Physical Chemistry C, Vol. 116, Issue 46 https://doi.org/10.1021/jp3086304	journal	November 2012
Three-dimensional bilayer garnet solid electrolyte based high energy density lithium metal–sulfur batteries Fu, Kun (Kelvin); Gong, Yunhui; Hitz, Gregory T. Energy & Environmental Science, Vol. 10, Issue 7 https://doi.org/10.1039/C7EE01004D	journal	January 2017
Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface Martinez de la Hoz, Julibeth M.; Leung, Kevin; Balbuena, Perla B. ACS Applied Materials & Interfaces, Vol. 5, Issue 24 https://doi.org/10.1021/am404365r	journal	November 2013
Review—SEI: Past, Present and Future Peled, E.; Menkin, S. Journal of The Electrochemical Society, Vol. 164, Issue 7 https://doi.org/10.1149/2.1441707jes	journal	January 2017
SEI formation mechanisms and Li+ dissolution in lithium metal anodes: Impact of the electrolyte composition and the electrolyte-to-anode ratio Perez Beltran, Saul; Balbuena, Perla B. Journal of Power Sources, Vol. 551 https://doi.org/10.1016/j.jpowsour.2022.232203	journal	December 2022
Insights into lithium ion deposition on lithium metal surfaces Angarita-Gomez, Stefany; Balbuena, Perla B. Physical Chemistry Chemical Physics, Vol. 22, Issue 37 https://doi.org/10.1039/D0CP03399E	journal	January 2020
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Correlating Structure and Function of Battery Interphases at Atomic Resolution Using Cryoelectron Microscopy Li, Yuzhang; Huang, William; Li, Yanbin Joule, Vol. 2, Issue 10 https://doi.org/10.1016/j.joule.2018.08.004	journal	October 2018
Strategies in Structure and Electrolyte Design for High‐Performance Lithium Metal Batteries Qin, Kaiqiang; Holguin, Kathryn; Mohammadiroudbari, Motahareh Advanced Functional Materials, Vol. 31, Issue 15 https://doi.org/10.1002/adfm.202009694	journal	February 2021
A Brief Review on Solid Electrolyte Interphase Composition Characterization Technology for Lithium Metal Batteries: Challenges and Perspectives Shan, Xinyi; Zhong, Yu; Zhang, Lingjie The Journal of Physical Chemistry C, Vol. 125, Issue 35 https://doi.org/10.1021/acs.jpcc.1c06277	journal	August 2021
Solvation vs. surface charge transfer: an interfacial chemistry game drives cation motion Angarita-Gomez, Stefany; Balbuena, Perla B. Chemical Communications, Vol. 57, Issue 50 https://doi.org/10.1039/D1CC01408K	journal	January 2021
Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries Leung, Kevin The Journal of Physical Chemistry C, Vol. 117, Issue 4 https://doi.org/10.1021/jp308929a	journal	December 2012
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
The passivity of lithium electrodes in liquid electrolytes for secondary batteries He, Xin; Bresser, Dominic; Passerini, Stefano Nature Reviews Materials, Vol. 6, Issue 11 https://doi.org/10.1038/s41578-021-00345-5	journal	August 2021
Effect of Fluoroethylene Carbonate (FEC) on the Performance and Surface Chemistry of Si-Nanowire Li-Ion Battery Anodes Etacheri, Vinodkumar; Haik, Ortal; Goffer, Yossi Langmuir, Vol. 28, Issue 1 https://doi.org/10.1021/la203712s	journal	December 2011
Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries Camacho-Forero, Luis E.; Smith, Taylor W.; Bertolini, Samuel The Journal of Physical Chemistry C, Vol. 119, Issue 48 https://doi.org/10.1021/acs.jpcc.5b08254	journal	November 2015
Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries Wang, Aiping; Kadam, Sanket; Li, Hong npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0064-0	journal	March 2018
Improved modeling of electrified interfaces using the effective screening medium method Hamada, Ikutaro; Sugino, Osamu; Bonnet, Nicéphore Physical Review B, Vol. 88, Issue 15 https://doi.org/10.1103/PhysRevB.88.155427	journal	October 2013
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Implementation of the blue moon ensemble method Komeiji, Yuto Chem-Bio Informatics Journal, Vol. 7, Issue 1 https://doi.org/10.1273/cbij.7.12	journal	January 2007
A review of the electrochemical performance of alloy anodes for lithium-ion batteries Zhang, Wei-Jun Journal of Power Sources, Vol. 196, Issue 1 https://doi.org/10.1016/j.jpowsour.2010.07.020	journal	January 2011
Challenges for Rechargeable Li Batteries Goodenough, John B.; Kim, Youngsik Chemistry of Materials, Vol. 22, Issue 3, p. 587-603 https://doi.org/10.1021/cm901452z	journal	February 2010
Key Issues Hindering a Practical Lithium-Metal Anode Fang, Chengcheng; Wang, Xuefeng; Meng, Ying Shirley Trends in Chemistry, Vol. 1, Issue 2 https://doi.org/10.1016/j.trechm.2019.02.015	journal	May 2019
Reviving the lithium metal anode for high-energy batteries Lin, Dingchang; Liu, Yayuan; Cui, Yi Nature Nanotechnology, Vol. 12, Issue 3 https://doi.org/10.1038/nnano.2017.16	journal	March 2017
Advancing Lithium Metal Batteries Liu, Bin; Zhang, Ji-Guang; Xu, Wu Joule, Vol. 2, Issue 5 https://doi.org/10.1016/j.joule.2018.03.008	journal	May 2018
Challenges and progresses of lithium-metal batteries Wang, Jinming; Ge, Bingcheng; Li, Hui Chemical Engineering Journal, Vol. 420 https://doi.org/10.1016/j.cej.2021.129739	journal	September 2021
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives Chen, Xiang; Hou, Tingzheng; Persson, Kristin A. Materials Today, Vol. 22 https://doi.org/10.1016/j.mattod.2018.04.007	journal	January 2019
Effects of Solid Electrolyte Interphase Components on the Reduction of LiFSI over Lithium Metal Kamphaus, Ethan P.; Gomez, Stefany Angarita; Qin, Xueping ChemPhysChem, Vol. 21, Issue 12 https://doi.org/10.1002/cphc.202000174	journal	May 2020
Dendrite-free lithium metal and sodium metal batteries Ma, Lianbo; Cui, Jiang; Yao, Shanshan Energy Storage Materials, Vol. 27 https://doi.org/10.1016/j.ensm.2019.12.014	journal	May 2020
Toward Safe Lithium Metal Anode in Rechargeable Batteries: A Review Cheng, Xin-Bing; Zhang, Rui; Zhao, Chen-Zi Chemical Reviews, Vol. 117, Issue 15 https://doi.org/10.1021/acs.chemrev.7b00115	journal	July 2017
Blue Moon Approach to Rare Events Ciccotti, Giovanni; Ferrario, Mauro Molecular Simulation, Vol. 30, Issue 11-12 https://doi.org/10.1080/0892702042000270214	journal	September 2004
A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries Verma, Pallavi; Maire, Pascal; Novák, Petr Electrochimica Acta, Vol. 55, Issue 22, p. 6332-6341 https://doi.org/10.1016/j.electacta.2010.05.072	journal	September 2010
Role of Inorganic Surface Layer on Solid Electrolyte Interphase Evolution at Li-Metal Anodes Kamphaus, Ethan P.; Angarita-Gomez, Stefany; Qin, Xueping ACS Applied Materials & Interfaces, Vol. 11, Issue 34 https://doi.org/10.1021/acsami.9b07587	journal	August 2019
Effects of SEI on the kinetics of lithium intercalation Ratnakumar, B. V.; Smart, M. C.; Surampudi, S. Journal of Power Sources, Vol. 97-98 https://doi.org/10.1016/S0378-7753(01)00682-6	journal	July 2001
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ion mobility and solvation complexes at liquid–solid interfaces in dilute, high concentration, and localized high concentration electrolytes Angarita-Gomez, Stefany; Balbuena, Perla B. Materials Advances, Vol. 3, Issue 15 https://doi.org/10.1039/D2MA00541G	journal	January 2022

Similar Records

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

Journal Article · 2017 · Journal of the Electrochemical Society · OSTI ID:1430652

Related Subjects

Materials Science
Science & Technology - Other Topics

Lithium-Ion Transport through Complex Interphases in Lithium Metal Batteries

Citation Formats

References (48)

Similar Records

Related Subjects