Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

Camacho-Forero, Luis E.; Smith, Taylor W.; Bertolini, Samuel; Balbuena, Perla B.

doi:10.1021/acs.jpcc.5b08254

Title: Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

Journal Article · 10 November 2015 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.5b08254 · OSTI ID:1430361

Camacho-Forero, Luis E. ^[1]; Smith, Taylor W. ^[2]; Bertolini, Samuel ^[2]; Balbuena, Perla B. ^[2]

Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering; Texas A&M University
Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering. Dept. of Materials Science and Engineering

Due to their high energy density and reduced cost, lithium–sulfur batteries are promising alternatives for applications such as electrical vehicles. However, a number of technical challenges need to be overcome in order to make them feasible for commercial uses. These challenges arise from the battery highly interconnected chemistry, which besides the electrochemical reactions includes side reactions at both electrodes and migration of soluble polysulfide (PS) species produced at the cathode to the anode side. The presence of such PS species alters the already complex reactivity of the Li anode. In this paper, interfacial reactions occurring at the surface of Li metal anodes due to electrochemical instability of the electrolyte components and PS species are investigated with density functional theory and ab initio molecular dynamics methods. It is found that the bis(trifluoromethane)sulfonimide lithium salt reacts very fast when in contact with the Li surface, and anion decomposition precedes salt dissociation. The anion decomposition mechanisms are fully elucidated. Two of the typical solvents used in Li–S technology, 1,3-dioxolane and 1,2-dimethoxyethane, are found stable during the entire simulation length, in contrast with the case of ethylene carbonate that is rapidly decomposed by sequential 2- or 4-electron mechanisms. Finally, on the other hand, the fast reactivity of the soluble PS species alters the side reactions because the PS totally decomposes before any of the electrolyte components forming Li₂S on the anode surface.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Texas A & M Univ., College Station, TX (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

Grant/Contract Number:: EE0006832

OSTI ID:: 1430361

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 48 Vol. 119; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (65)

Density Functional Theory Sholl, David S.; Steckel, Janice A. Wiley https://doi.org/10.1002/9780470447710	book	March 2009
Ultrasound Assisted Design of Sulfur/Carbon Cathodes with Partially Fluorinated Ether Electrolytes for Highly Efficient Li/S Batteries Weng, Wei; Pol, Vilas G.; Amine, Khalil Advanced Materials, Vol. 25, Issue 11 https://doi.org/10.1002/adma.201204051	journal	January 2013
Micro- and Mesoporous Carbide-Derived Carbon-Selenium Cathodes for High-Performance Lithium Selenium Batteries Lee, Jung Tae; Kim, Hyea; Oschatz, Martin Advanced Energy Materials, Vol. 5, Issue 1 https://doi.org/10.1002/aenm.201400981	journal	August 2014
Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
The electrochemical behaviour of 1,3-dioxolane—LiClO4 solutions—I. Uncontaminated solutions Aurbach, Doron; Youngman, Orit; Gofer, Yosef Electrochimica Acta, Vol. 35, Issue 3 https://doi.org/10.1016/0013-4686(90)87055-7	journal	March 1990
The electrochemical behavior of 1,3-dioxolane—LiClO4 solutions—II. Contaminated solutions Aurbach, Doron; Youngman, Orit; Dan, Pnina Electrochimica Acta, Vol. 35, Issue 3 https://doi.org/10.1016/0013-4686(90)87056-8	journal	March 1990
Surface chemistry of lithium in 1,3-dioxolane Gofer, Y.; Ein Ely, Y.; Aurbach, D. Electrochimica Acta, Vol. 37, Issue 10 https://doi.org/10.1016/0013-4686(92)85096-4	journal	August 1992
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
Ab initio study of the pseudorotation in 1,3-dioxolane Makarewicz, Jan; Ha, Tae-Kyu Journal of Molecular Structure, Vol. 599, Issue 1-3 https://doi.org/10.1016/S0022-2860(01)00830-4	journal	December 2001
Molecular dynamics simulation and X—ray diffraction studies of ethylene carbonate, propylene carbonate and dimethyl carbonate in liquid phase Soetens, Jean-Christophe; Millot, Claude; Maigret, Bernard Journal of Molecular Liquids, Vol. 92, Issue 3 https://doi.org/10.1016/S0167-7322(01)00192-1	journal	July 2001
A quantum-chemical study on the discharge reaction mechanism of lithium-sulfur batteries Wang, Lijiang; Zhang, Tianran; Yang, Siqi Journal of Energy Chemistry, Vol. 22, Issue 1 https://doi.org/10.1016/S2095-4956(13)60009-1	journal	January 2013
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
In situ FTIR study of the decomposition of N-butyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)amide ionic liquid during cathodic polarization of lithium and graphite electrodes Markevich, E.; Sharabi, R.; Borgel, V. Electrochimica Acta, Vol. 55, Issue 8 https://doi.org/10.1016/j.electacta.2009.12.030	journal	March 2010
Charge/discharge characteristics of sulfurized polyacrylonitrile composite with different sulfur content in carbonate based electrolyte for lithium batteries Wang, Li; He, Xiangming; Li, Jianjun Electrochimica Acta, Vol. 72 https://doi.org/10.1016/j.electacta.2012.04.005	journal	June 2012
A review of electrolytes for lithium–sulphur batteries Scheers, Johan; Fantini, Sébastien; Johansson, Patrik Journal of Power Sources, Vol. 255 https://doi.org/10.1016/j.jpowsour.2014.01.023	journal	June 2014
Mechanistic modeling of polysulfide shuttle and capacity loss in lithium–sulfur batteries Hofmann, Andreas F.; Fronczek, David N.; Bessler, Wolfgang G. Journal of Power Sources, Vol. 259 https://doi.org/10.1016/j.jpowsour.2014.02.082	journal	August 2014
Lithium/Sulfur Cell Discharge Mechanism: An Original Approach for Intermediate Species Identification Barchasz, Céline; Molton, Florian; Duboc, Carole Analytical Chemistry, Vol. 84, Issue 9 https://doi.org/10.1021/ac2032244	journal	April 2012
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
Quantum Mechanical Continuum Solvation Models Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto Chemical Reviews, Vol. 105, Issue 8 https://doi.org/10.1021/cr9904009	journal	August 2005
Conformational structure of 1,2-dimethoxyethane in water and other dipolar solvents, studied by quantum chemical, reaction field, and statistical mechanical techniques Andersson, M.; Karlstrom, G. The Journal of Physical Chemistry, Vol. 89, Issue 23 https://doi.org/10.1021/j100269a014	journal	November 1985
Density Functional Theory Study on Metal Bis(trifluoromethylsulfonyl)imides: Electronic Structures, Energies, Catalysis, and Predictions Li, X. Yong; Nie, Jin The Journal of Physical Chemistry A, Vol. 107, Issue 31 https://doi.org/10.1021/jp022383o	journal	August 2003
Development of Many−Body Polarizable Force Fields for Li-Battery Applications: 2. LiTFSI-Doped Oligoether, Polyether, and Carbonate-Based Electrolytes Borodin, Oleg; Smith, Grant D. The Journal of Physical Chemistry B, Vol. 110, Issue 12 https://doi.org/10.1021/jp055080d	journal	March 2006
LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations Borodin, Oleg; Smith, Grant D. The Journal of Physical Chemistry B, Vol. 110, Issue 10 https://doi.org/10.1021/jp056249q	journal	March 2006
Study of the Initial Stage of Solid Electrolyte Interphase Formation upon Chemical Reaction of Lithium Metal and N -Methyl- N -Propyl-Pyrrolidinium-Bis(Fluorosulfonyl)Imide Budi, Akin; Basile, Andrew; Opletal, George The Journal of Physical Chemistry C, Vol. 116, Issue 37 https://doi.org/10.1021/jp304581g	journal	September 2012
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
Sacrificial Anion Reduction Mechanism for Electrochemical Stability Improvement in Highly Concentrated Li-Salt Electrolyte Sodeyama, Keitaro; Yamada, Yuki; Aikawa, Koharu The Journal of Physical Chemistry C, Vol. 118, Issue 26, p. 14091-14097 https://doi.org/10.1021/jp501178n	journal	June 2014
Toward a Molecular Understanding of Energetics in Li–S Batteries Using Nonaqueous Electrolytes: A High-Level Quantum Chemical Study Assary, Rajeev S.; Curtiss, Larry A.; Moore, Jeffrey S. The Journal of Physical Chemistry C, Vol. 118, Issue 22 https://doi.org/10.1021/jp5015466	journal	May 2014
Structure and Energetics of Li ⁺ –(BF ₄ ^– ) _n , Li ⁺ –(FSI ^– ) _n , and Li ⁺ –(TFSI ^– ) _n : Ab Initio and Polarizable Force Field Approaches Bauschlicher, Charles W.; Haskins, Justin B.; Bucholz, Eric W. The Journal of Physical Chemistry B, Vol. 118, Issue 36 https://doi.org/10.1021/jp506422p	journal	August 2014
Spectroscopic and Theoretical Study of (CF ₃ SO ₂ ) ₂ N ^- (TFSI ^- ) and (CF ₃ SO ₂ ) ₂ NH (HTFSI) Rey, I.; Johansson, P.; Lindgren, J. The Journal of Physical Chemistry A, Vol. 102, Issue 19 https://doi.org/10.1021/jp980375v	journal	May 1998
Ab Initio Structure and Vibrational Frequencies of (CF ₃ SO ₂ ) ₂ N ^- Li ⁺ Ion Pairs Gejji, Shridhar P.; Suresh, C. H.; Babu, K. The Journal of Physical Chemistry A, Vol. 103, Issue 37 https://doi.org/10.1021/jp984474k	journal	September 1999
Sulfur Speciation in Li–S Batteries Determined by Operando X-ray Absorption Spectroscopy Cuisinier, Marine; Cabelguen, Pierre-Etienne; Evers, Scott The Journal of Physical Chemistry Letters, Vol. 4, Issue 19 https://doi.org/10.1021/jz401763d	journal	September 2013
Issues and challenges facing rechargeable lithium batteries Tarascon, J.-M.; Armand, M. Nature, Vol. 414, Issue 6861, p. 359-367 https://doi.org/10.1038/35104644	journal	November 2001
Erratum: Corrigendum: Manipulating surface reactions in lithium–sulphur batteries using hybrid anode structures Huang, Cheng; Xiao, Jie; Shao, Yuyan Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4343	journal	February 2014
Stable silicon-ionic liquid interface for next-generation lithium-ion batteries Piper, Daniela Molina; Evans, Tyler; Leung, Kevin Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7230	journal	February 2015
High rate and stable cycling of lithium metal anode Qian, Jiangfeng; Henderson, Wesley A.; Xu, Wu Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7362	journal	February 2015
Li–O₂ and Li–S batteries with high energy storage Bruce, Peter G.; Freunberger, Stefan A.; Hardwick, Laurence J. Nature Materials, Vol. 11, Issue 1, p. 19-29 https://doi.org/10.1038/nmat3191	journal	January 2012
A Highly Reversible Lithium Metal Anode Park, Min Sik; Ma, Sang Bok; Lee, Dong Joon Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep03815	journal	January 2014
Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes Leung, Kevin Physical Chemistry Chemical Physics, Vol. 17, Issue 3 https://doi.org/10.1039/C4CP04494K	journal	January 2015
Metalization of Li ₂ S particle surfaces in Li–S batteries Chen, Yan-Xin; Kaghazchi, Payam Nanoscale, Vol. 6, Issue 22 https://doi.org/10.1039/C4NR03428G	journal	January 2014
Sulfur-impregnated MWCNT microball cathode for Li–S batteries Choi, Jin-Hoon; Lee, Cho-Long; Park, Kyu-Sung RSC Advances, Vol. 4, Issue 31 https://doi.org/10.1039/C4RA01919A	journal	January 2014
Nanostructured sulfur cathodes Yang, Yuan; Zheng, Guangyuan; Cui, Yi Chemical Society Reviews, Vol. 42, Issue 7, p. 3018-3032 https://doi.org/10.1039/c2cs35256g	journal	January 2013
Molecular structure and stability of dissolved lithium polysulfide species Vijayakumar, M.; Govind, Niranjan; Walter, Eric Phys. Chem. Chem. Phys., Vol. 16, Issue 22 https://doi.org/10.1039/c4cp00889h	journal	January 2014
Structure of LiN(CF3SO2)2, a novel salt for electrochemistry Nowinski, Jan L.; Lightfoot, Philip; Bruce, Peter G. Journal of Materials Chemistry, Vol. 4, Issue 10 https://doi.org/10.1039/jm9940401579	journal	January 1994
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
A density functional study of lithium bulk and surfaces Doll, K.; Harrison, N. M.; Saunders, V. R. Journal of Physics: Condensed Matter, Vol. 11, Issue 26 https://doi.org/10.1088/0953-8984/11/26/305	journal	January 1999
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
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
Experimental equations of state for cesium and lithium metals to 20 kbar and the high-pressure behavior of the alkali metals Anderson, M. S.; Swenson, C. A. Physical Review B, Vol. 31, Issue 2 https://doi.org/10.1103/PhysRevB.31.668	journal	January 1985
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
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
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
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
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 initio study of EMIM-BF 4 molecule adsorption on Li surfaces as a model for ionic liquid/Li interfaces in Li-ion batteries Valencia, Hubert; Kohyama, Masanori; Tanaka, Shingo Physical Review B, Vol. 78, Issue 20 https://doi.org/10.1103/PhysRevB.78.205402	journal	November 2008
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
Polysulfide Shuttle Study in the Li/S Battery System Mikhaylik, Yuriy V.; Akridge, James R. Journal of The Electrochemical Society, Vol. 151, Issue 11, p. A1969-A1976 https://doi.org/10.1149/1.1806394	journal	January 2004
On the Surface Chemical Aspects of Very High Energy Density, Rechargeable Li–Sulfur Batteries Aurbach, Doron; Pollak, Elad; Elazari, Ran Journal of The Electrochemical Society, Vol. 156, Issue 8, p. A694-A702 https://doi.org/10.1149/1.3148721	journal	January 2009
High Energy Rechargeable Li-S Cells for EV Application: Status, Remaining Problems and Solutions Mikhaylik, Yuriy V.; Kovalev, Igor; Schock, Riley 216th ECS Meeting, ECS Transactions https://doi.org/10.1149/1.3414001	conference	January 2010
Evaluation of (CF ₃ SO ₂ ) ₂ N ⁻ (TFSI) Based Electrolyte Solutions for Mg Batteries Shterenberg, Ivgeni; Salama, Michael; Yoo, Hyun Deog Journal of The Electrochemical Society, Vol. 162, Issue 13 https://doi.org/10.1149/2.0161513jes	journal	January 2015
Direct Measurement of Polysulfide Shuttle Current: A Window into Understanding the Performance of Lithium-Sulfur Cells Moy, Derek; Manivannan, A.; Narayanan, S. R. Journal of The Electrochemical Society, Vol. 162, Issue 1 https://doi.org/10.1149/2.0181501jes	journal	November 2014
Insights into Li-S Battery Cathode Capacity Fading Mechanisms: Irreversible Oxidation of Active Mass during Cycling Diao, Yan; Xie, Kai; Xiong, Shizhao Journal of The Electrochemical Society, Vol. 159, Issue 11 https://doi.org/10.1149/2.020211jes	journal	January 2012
Controlled Nucleation and Growth Process of Li₂S₂/Li₂S in Lithium-Sulfur Batteries Zheng, Jianming; Gu, Meng; Wang, Chongmin Journal of The Electrochemical Society, Vol. 160, Issue 11, p. A1992-A1996 https://doi.org/10.1149/2.032311jes	journal	January 2013
On the Electrode Potentials in Lithium-Sulfur Batteries and Their Solvent-Dependence Schneider, H.; Gollub, C.; Weiss, T. Journal of the Electrochemical Society, Vol. 161, Issue 9, p. A1399-A1406 https://doi.org/10.1149/2.0991409jes	journal	January 2014
Electrochemistry at Negative Potentials in Bis(trifluoromethanesulfonyl)amide Ionic Liquids Howlett, Patrick C.; Izgorodina, Ekaterina I.; Forsyth, Maria Zeitschrift für Physikalische Chemie, Vol. 220, Issue 10 https://doi.org/10.1524/zpch.2006.220.10.1483	journal	October 2006

Cited By (24)

Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality? Franco, Alejandro A.; Rucci, Alexis; Brandell, Daniel Chemical Reviews, Vol. 119, Issue 7 https://doi.org/10.1021/acs.chemrev.8b00239	journal	March 2019
Li2O-Reinforced Solid Electrolyte Interphase on Three-Dimensional Sponges for Dendrite-Free Lithium Deposition Shen, Chao; Yan, Huibo; Gu, Jinlei Frontiers in Chemistry, Vol. 6 https://doi.org/10.3389/fchem.2018.00517	journal	November 2018
Revisiting the Role of Polysulfides in Lithium-Sulfur Batteries Li, Gaoran; Wang, Shun; Zhang, Yining Advanced Materials, Vol. 30, Issue 22 https://doi.org/10.1002/adma.201705590	journal	March 2018
Stable Metal Anode enabled by Porous Lithium Foam with Superior Ion Accessibility Hafez, Ahmed M.; Jiao, Yucong; Shi, Jianjian Advanced Materials, Vol. 30, Issue 30 https://doi.org/10.1002/adma.201802156	journal	June 2018
Anode Interface Engineering and Architecture Design for High‐Performance Lithium–Sulfur Batteries Zhao, Yuanyuan; Ye, Yusheng; Wu, Feng Advanced Materials, Vol. 31, Issue 12 https://doi.org/10.1002/adma.201806532	journal	January 2019
A Material Perspective of Rechargeable Metallic Lithium Anodes Li, Bin; Wang, Ying; Yang, Shubin Advanced Energy Materials, Vol. 8, Issue 13 https://doi.org/10.1002/aenm.201702296	journal	February 2018
The Origin of the Reduced Reductive Stability of Ion–Solvent Complexes on Alkali and Alkaline Earth Metal Anodes Chen, Xiang; Li, Hao‐Ran; Shen, Xin Angewandte Chemie, Vol. 130, Issue 51 https://doi.org/10.1002/ange.201809203	journal	December 2018
The Origin of the Reduced Reductive Stability of Ion–Solvent Complexes on Alkali and Alkaline Earth Metal Anodes Chen, Xiang; Li, Hao‐Ran; Shen, Xin Angewandte Chemie International Edition, Vol. 57, Issue 51 https://doi.org/10.1002/anie.201809203	journal	December 2018
Cation−Solvent, Cation−Anion, and Solvent−Solvent Interactions with Electrolyte Solvation in Lithium Batteries Chen, Xiang; Zhang, Xue-Qiang; Li, Hao-Ran Batteries & Supercaps, Vol. 2, Issue 2 https://doi.org/10.1002/batt.201800118	journal	January 2019
Cation−Solvent, Cation−Anion, and Solvent−Solvent Interactions with Electrolyte Solvation in Lithium batteries Chen, Xiang; Zhang, Xue-Qiang; Li, Hao-Ran Batteries & Supercaps, Vol. 2, Issue 2 https://doi.org/10.1002/batt.201900006	journal	January 2019
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
Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode Camacho-Forero, Luis E.; Balbuena, Perla B. Physical Chemistry Chemical Physics, Vol. 19, Issue 45 https://doi.org/10.1039/c7cp06485c	journal	January 2017
Bisalt ether electrolytes: a pathway towards lithium metal batteries with Ni-rich cathodes Alvarado, Judith; Schroeder, Marshall A.; Pollard, Travis P. Energy & Environmental Science, Vol. 12, Issue 2 https://doi.org/10.1039/c8ee02601g	journal	January 2019
An ab initio study for probing iodization reactions on metallic anode surfaces of Li–I ₂ batteries Liu, Zhixiao; Hu, Wangyu; Gao, Fei Journal of Materials Chemistry A, Vol. 6, Issue 17 https://doi.org/10.1039/c8ta00356d	journal	January 2018
Chemically soft solid electrolyte interphase forming additives for lithium-ion batteries Jankowski, Piotr; Poterała, Marcin; Lindahl, Niklas Journal of Materials Chemistry A, Vol. 6, Issue 45 https://doi.org/10.1039/c8ta07936f	journal	January 2018
Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations Ebadi, Mahsa; Marchiori, Cleber; Mindemark, Jonas Journal of Materials Chemistry A, Vol. 7, Issue 14 https://doi.org/10.1039/c8ta12147h	journal	January 2019
Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation Kamphaus, Ethan P.; Hight, Karoline; Dermott, Micah Physical Chemistry Chemical Physics, Vol. 22, Issue 2 https://doi.org/10.1039/c9cp06020k	journal	January 2020
Charge-mediated cation deposition on metallic surfaces Longo, Roberto C.; Camacho-Forero, Luis E.; Balbuena, Perla B. Journal of Materials Chemistry A, Vol. 7, Issue 14 https://doi.org/10.1039/c9ta00987f	journal	January 2019
Localized high concentration electrolyte behavior near a lithium–metal anode surface Zheng, Yu; Soto, Fernando A.; Ponce, Victor Journal of Materials Chemistry A, Vol. 7, Issue 43 https://doi.org/10.1039/c9ta08935g	journal	January 2019
Exploring chemical speciation at electrified interfaces using detailed continuum models Baskin, Artem; Prendergast, David The Journal of Chemical Physics, Vol. 150, Issue 4 https://doi.org/10.1063/1.5058159	journal	January 2019
Li ₂ S growth on graphene: Impact on the electrochemical performance of Li-S batteries Longo, Roberto C.; Camacho-Forero, Luis E.; Balbuena, Perla B. The Journal of Chemical Physics, Vol. 152, Issue 1 https://doi.org/10.1063/1.5135304	journal	January 2020
Mesoscale Physicochemical Interactions in Lithium–Sulfur Batteries: Progress and Perspective Liu, Zhixiao; Mistry, Aashutosh; Mukherjee, Partha P. Journal of Electrochemical Energy Conversion and Storage, Vol. 15, Issue 1 https://doi.org/10.1115/1.4037785	journal	October 2017
Review—Non-Carbonaceous Materials as Cathodes for Lithium-Sulfur Batteries Arias, Analía N.; Tesio, Alvaro Y.; Flexer, Victoria Journal of The Electrochemical Society, Vol. 165, Issue 1 https://doi.org/10.1149/2.0181801jes	journal	June 2017
All-Solid-State Lithium Battery Working without an Additional Separator in a Polymeric Electrolyte Cho, Seonggyu; Kim, Shinho; Kim, Wonho Polymers, Vol. 10, Issue 12 https://doi.org/10.3390/polym10121364	journal	December 2018

Similar Records

Effects of High and Low Salt Concentration in Electrolytes at Lithium–Metal Anode Surfaces

Journal Article · 2016 · Journal of Physical Chemistry. C · OSTI ID:1430634

Camacho-Forero, Luis E.; Smith, Taylor W.; Balbuena, Perla B.

Insights into lithium ion deposition on lithium metal surfaces

Journal Article · 2020 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1838934

Angarita-Gomez, Stefany; Balbuena, Perla B.

Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode

Journal Article · 2017 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1430638

Camacho-Forero, Luis E.; Balbuena, Perla B.

Related Subjects

25 ENERGY STORAGE

Title: Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

Citation Formats

References (65)

Cited By (24)

Similar Records

Related Subjects