Cross-scale modeling and experimental integration for advancing cathode electrolyte interphase studies in high energy density lithium-ion batteries

Weitzner, Stephen E.; Wang, Bo; Rampal, Nikhil; Jeong, Wonseok; Yuan, Suyue; Zhang, Shenli; Bucci, Giovanna; Adelstein, Nicole; Yan, Shan; Marschilok, Amy C.; Wan, Liwen F.

doi:10.1016/j.ensm.2025.104368

Cross-scale modeling and experimental integration for advancing cathode electrolyte interphase studies in high energy density lithium-ion batteries

Journal Article · Sun Jun 01 00:00:00 EDT 2025 · Energy Storage Materials

DOI:https://doi.org/10.1016/j.ensm.2025.104368· OSTI ID:2587839

^[1]; Wang, Bo ^[1]; ^[1]; ^[1]; ^[1]; ^[1]; ^[1]; Adelstein, Nicole ^[2]; ^[3]; ^[3]; ^[1]

Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
San Francisco State Univ., CA (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States); Stony Brook Univ., NY (United States)

Electrochemical interfaces are critical to the performance and durability of lithium-ion batteries (LIBs). The solid electrode-electrolyte interphase (SEI and CEI) structures that form during cycling can passivate reactive surfaces, ensuring safe operation, but also may contribute to performance degradation. Understanding the microscopic factors influencing interphase formation, growth, and evolution is essential for balanced battery design. While significant research has focused on the anode-electrolyte interphase (SEI), the cathode-electrolyte interphase (CEI) remains less explored, despite its importance in high-voltage and advanced battery technologies. Challenges in conducting in-situ or operando experiments arise from the occluded nature of these interfaces and the long timescales involved, often leading to biased interpretations. A validated multi-scale, multi-physics modeling approach, integrated with advanced characterization techniques, can effectively elucidate the intrinsic stability of electrolyte and cathode surfaces, the impact of chemical heterogeneity, and the role of microstructural features on CEI performance. In conclusion, this article reviews current modeling and simulation strategies for studying CEI in advanced LIBs and highlights opportunities for future methodological advancements and experimental integration.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2587839

Report Number(s):: LLNL--JRNL-872482

Journal Information:: Energy Storage Materials, Journal Name: Energy Storage Materials Vol. 80; ISSN 2405-8297

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

References (214)

Achieving Long‐Life Ni‐Rich Cathodes with Improved Mechanical‐Chemical Properties Via Concentration Gradient Structure Huang, Zhiyong; Yan, Jie; Liu, Zhengbo Advanced Functional Materials, Vol. 34, Issue 34 https://doi.org/10.1002/adfm.202400956	journal	March 2024
Interfacial Model Deciphering High‐Voltage Electrolytes for High Energy Density, High Safety, and Fast‐Charging Lithium‐Ion Batteries Zou, Yeguo; Cao, Zhen; Zhang, Junli Advanced Materials, Vol. 33, Issue 43 https://doi.org/10.1002/adma.202102964	journal	September 2021
Delineating the Impact of Transition‐Metal Crossover on Solid‐Electrolyte Interphase Formation with Ion Mass Spectrometry Sim, Richard; Su, Laisuo; Dolocan, Andrei Advanced Materials, Vol. 36, Issue 14 https://doi.org/10.1002/adma.202311573	journal	December 2023
Modeling the Solid Electrolyte Interphase: Machine Learning as a Game Changer? Diddens, Diddo; Appiah, Williams Agyei; Mabrouk, Youssef Advanced Materials Interfaces, Vol. 9, Issue 8 https://doi.org/10.1002/admi.202101734	journal	January 2022
Face to Face at the Cathode Electrolyte Interphase: From Interface Features to Interphase Formation and Dynamics Kühn, Sebastian P.; Edström, Kristina; Winter, Martin Advanced Materials Interfaces, Vol. 9, Issue 8 https://doi.org/10.1002/admi.202102078	journal	January 2022
Improving Fast‐Charging Performance of Lithium‐Ion Batteries through Electrode–Electrolyte Interfacial Engineering Kim, Seungwon; Park, Sewon; Kim, Minjee Advanced Science, Vol. 12, Issue 3 https://doi.org/10.1002/advs.202411466	journal	November 2024
Characterizing Batteries by In Situ Electrochemical Atomic Force Microscopy: A Critical Review Zhang, Zhenyu; Said, Samia; Smith, Keenan Advanced Energy Materials, Vol. 11, Issue 38 https://doi.org/10.1002/aenm.202101518	journal	September 2021
Hunting ionic liquids with large electrochemical potential windows Lian, Cheng; Liu, Honglai; Li, Chunzhong AIChE Journal, Vol. 65, Issue 2 https://doi.org/10.1002/aic.16467	journal	November 2018
Formation of LiF‐rich Cathode‐Electrolyte Interphase by Electrolyte Reduction Bai, Panxing; Ji, Xiao; Zhang, Jiaxun Angewandte Chemie International Edition, Vol. 61, Issue 26 https://doi.org/10.1002/anie.202202731	journal	April 2022
Model Based Multiscale Analysis of Film Formation in Lithium‐Ion Batteries Röder, Fridolin; Laue, Vincent; Krewer, Ulrike Batteries & Supercaps, Vol. 2, Issue 3 https://doi.org/10.1002/batt.201800107	journal	February 2019
Heterogeneous Solid‐Electrolyte Interphase in Graphite Electrodes Assessed by 4D‐Resolved Computational Simulations Chouchane, Mehdi; Arcelus, Oier; Franco, Alejandro A. Batteries & Supercaps https://doi.org/10.1002/batt.202100030	journal	May 2021
Electrochemical Characterization of Battery Materials in 2‐Electrode Half‐Cell Configuration: A Balancing Act Between Simplicity and Pitfalls Heubner, Christian; Maletti, Sebastian; Lohrberg, Oliver Batteries & Supercaps, Vol. 4, Issue 8 https://doi.org/10.1002/batt.202100075	journal	May 2021
Identifying the Mechanism of Continued Growth of the Solid–Electrolyte Interphase Single, Fabian; Latz, Arnulf; Horstmann, Birger ChemSusChem, Vol. 11, Issue 12 https://doi.org/10.1002/cssc.201800077	journal	March 2018
Solid–Electrolyte Interphase During Battery Cycling: Theory of Growth Regimes Kolzenberg, Lars; Latz, Arnulf; Horstmann, Birger ChemSusChem, Vol. 13, Issue 15 https://doi.org/10.1002/cssc.202000867	journal	June 2020
Li-ion batteries: basics, progress, and challenges Deng, Da Energy Science & Engineering, Vol. 3, Issue 5 https://doi.org/10.1002/ese3.95	journal	September 2015
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano International Journal of Quantum Chemistry, Vol. 114, Issue 1 https://doi.org/10.1002/qua.24521	journal	July 2013
Chemical composition and formation mechanisms in the cathode-electrolyte interface layer of lithium manganese oxide batteries from reactive force field (ReaxFF) based molecular dynamics Reddivari, Sahithya; Lastoskie, Christian; Wu, Ruofei Frontiers in Energy, Vol. 11, Issue 3 https://doi.org/10.1007/s11708-017-0500-8	journal	August 2017
A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations Ten-no, Seiichiro; Hirata, Fumio; Kato, Shigeki Chemical Physics Letters, Vol. 214, Issue 3-4 https://doi.org/10.1016/0009-2614(93)85655-8	journal	November 1993
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme Warshel, A.; Levitt, M. Journal of Molecular Biology, Vol. 103, Issue 2 https://doi.org/10.1016/0022-2836(76)90311-9	journal	May 1976
In situ studies of SEI formation Kong, F.; Kostecki, R.; Nadeau, G. Journal of Power Sources, Vol. 97-98 https://doi.org/10.1016/S0378-7753(01)00588-2	journal	July 2001
An efficient semi-implicit solver for solid electrolyte interphase growth in Li-ion batteries Schneider, Falco; Zausch, Jochen; Lammel, Jan Applied Mathematical Modelling, Vol. 109 https://doi.org/10.1016/j.apm.2022.05.009	journal	September 2022
Interface identification of the solid electrolyte interphase on graphite Zvereva, Elena; Caliste, Damien; Pochet, Pascal Carbon, Vol. 111 https://doi.org/10.1016/j.carbon.2016.10.063	journal	January 2017
Research progress on electrolytes for fast-charging lithium-ion batteries Zhang, Dan; Li, Le; Zhang, Weizhuo Chinese Chemical Letters, Vol. 34, Issue 1 https://doi.org/10.1016/j.cclet.2022.01.015	journal	January 2023
Review on multi-scale models of solid-electrolyte interphase formation Horstmann, Birger; Single, Fabian; Latz, Arnulf Current Opinion in Electrochemistry, Vol. 13 https://doi.org/10.1016/j.coelec.2018.10.013	journal	February 2019
Modeling detailed chemistry and transport for solid-electrolyte-interface (SEI) films in Li–ion batteries Colclasure, Andrew M.; Smith, Kandler A.; Kee, Robert J. Electrochimica Acta, Vol. 58 https://doi.org/10.1016/j.electacta.2011.08.067	journal	December 2011
Complementary analyses of aging in a commercial LiFePO4/graphite 26650 cell Scipioni, Roberto; Jørgensen, Peter S.; Stroe, Daniel I. Electrochimica Acta, Vol. 284 https://doi.org/10.1016/j.electacta.2018.07.124	journal	September 2018
Continuum-level modeling of Li-ion battery SEI by upscaling atomistically informed reaction mechanisms Weddle, Peter J.; Spotte-Smith, Evan Walter Clark; Verma, Ankit Electrochimica Acta, Vol. 468 https://doi.org/10.1016/j.electacta.2023.143121	journal	November 2023
Energy material analysis via in-situ/operando scanning transmission x-ray microscopy: A review Kim, Juwon; Lee, Danwon; Nam, Chihyun Journal of Electron Spectroscopy and Related Phenomena, Vol. 266 https://doi.org/10.1016/j.elspec.2023.147337	journal	July 2023
Dynamic evolution of cathode electrolyte interphase (CEI) on high voltage LiCoO2 cathode and its interaction with Li anode Zhang, Jie-Nan; Li, Qinghao; Wang, Yi Energy Storage Materials, Vol. 14 https://doi.org/10.1016/j.ensm.2018.02.016	journal	September 2018
Measurement of mechanical and fracture properties of solid electrolyte interphase on lithium metal anodes in lithium ion batteries Yoon, Insun; Jurng, Sunhyung; Abraham, Daniel P. Energy Storage Materials, Vol. 25 https://doi.org/10.1016/j.ensm.2019.10.009	journal	March 2020
Chemo-economic analysis of battery aging and capacity fade in lithium-ion battery Sarkar, Abhishek; Shrotriya, Pranav; Chandra, Abhijit Journal of Energy Storage, Vol. 25 https://doi.org/10.1016/j.est.2019.100911	journal	October 2019
InterOptimus: An AI-assisted robust workflow for screening ground-state heterogeneous interface structures in lithium batteries Xie, Yaoshu; Yang, Jun; Cao, Yun Journal of Energy Chemistry, Vol. 106 https://doi.org/10.1016/j.jechem.2025.03.007	journal	July 2025
Revealing the surface modification effect on Li-ion insertion into Ni-rich NCM cathode material by cyclic voltammetry Ivanishchev, Aleksandr V.; Ivanishcheva, Irina A.; Lee, Suhyun Journal of Electroanalytical Chemistry, Vol. 950 https://doi.org/10.1016/j.jelechem.2023.117864	journal	December 2023
A theory and a simulation capability for the growth of a solid electrolyte interphase layer at an anode particle in a Li-ion battery Rejovitzky, Elisha; Di Leo, Claudio V.; Anand, Lallit Journal of the Mechanics and Physics of Solids, Vol. 78 https://doi.org/10.1016/j.jmps.2015.02.013	journal	May 2015
Dynamic evolution of cathode-electrolyte interphase in lithium metal batteries with ether electrolytes Chen, Yawei; Li, Menghao; Jie, Yulin Joule, Vol. 9, Issue 5 https://doi.org/10.1016/j.joule.2025.101885	journal	May 2025
Thermodynamic consistent transport theory of Li-ion batteries Latz, A.; Zausch, J. Journal of Power Sources, Vol. 196, Issue 6 https://doi.org/10.1016/j.jpowsour.2010.11.088	journal	March 2011
Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study Kim, Sang-Pil; Duin, Adri C. T. van; Shenoy, Vivek B. Journal of Power Sources, Vol. 196, Issue 20 https://doi.org/10.1016/j.jpowsour.2011.05.061	journal	October 2011
Study of internal short in a Li-ion cell-II. Numerical investigation using a 3D electrochemical-thermal model Fang, Weifeng; Ramadass, Premanand; Zhang, Zhengming (John) Journal of Power Sources, Vol. 248 https://doi.org/10.1016/j.jpowsour.2013.10.004	journal	February 2014
Understanding the interfacial phenomena of a 4.7 V and 55 °C Li-ion battery with Li-rich layered oxide cathode and graphite anode and its correlation to high-energy cycling performance Pham, Hieu Quang; Hwang, Eui-Hyung; Kwon, Young-Gil Journal of Power Sources, Vol. 323 https://doi.org/10.1016/j.jpowsour.2016.05.038	journal	August 2016
Thermal and chemical characterization of the solid-electrolyte interphase in Li-ion batteries using a novel separator sampling method Son, Kihyun; Hwang, Soo Min; Woo, Seok-Gyun Journal of Power Sources, Vol. 440 https://doi.org/10.1016/j.jpowsour.2019.227083	journal	November 2019
Effect of electrochemical and mechanical properties of SEI on dendritic growth during lithium deposition on lithium metal electrode Cipolla, Alex; Barchasz, Céline; Mathieu, Benoit Journal of Power Sources, Vol. 545 https://doi.org/10.1016/j.jpowsour.2022.231898	journal	October 2022
A surrogate-assisted uncertainty quantification and sensitivity analysis on a coupled electrochemical–thermal battery aging model Alipour, Mohammad; Yin, Litao; Tavallaey, Shiva Sander Journal of Power Sources, Vol. 579 https://doi.org/10.1016/j.jpowsour.2023.233273	journal	September 2023
Cathode-Electrolyte Interphase in Lithium Batteries Revealed by Cryogenic Electron Microscopy Zhang, Zewen; Yang, Jinlong; Huang, William Matter, Vol. 4, Issue 1 https://doi.org/10.1016/j.matt.2020.10.021	journal	January 2021
In situ TEM visualization of LiF nanosheet formation on the cathode-electrolyte interphase (CEI) in liquid-electrolyte lithium-ion batteries Zhang, Qingyong; Ma, Jiale; Mei, Liang Matter, Vol. 5, Issue 4 https://doi.org/10.1016/j.matt.2022.01.015	journal	April 2022
A carbonate-free, sulfone-based electrolyte for high-voltage Li-ion batteries Alvarado, Judith; Schroeder, Marshall A.; Zhang, Minghao Materials Today, Vol. 21, Issue 4 https://doi.org/10.1016/j.mattod.2018.02.005	journal	May 2018
Failure progression in the solid electrolyte interphase (SEI) on silicon electrodes Guo, Kai; Kumar, Ravi; Xiao, Xingcheng Nano Energy, Vol. 68 https://doi.org/10.1016/j.nanoen.2019.104257	journal	February 2020
Tailoring electrolyte to enable high-rate and super-stable Ni-rich NCM cathode materials for Li-ion batteries Cheng, Fangyuan; Zhang, Xiaoyu; Qiu, Yuegang Nano Energy, Vol. 88 https://doi.org/10.1016/j.nanoen.2021.106301	journal	October 2021
Constructing robust interphase via anion-enhanced solvation structure for high-voltage fast charging sodium metal batteries Zhao, Shunshun; Yu, Qingtao; Yang, Sinian Nano Energy, Vol. 138 https://doi.org/10.1016/j.nanoen.2025.110913	journal	June 2025
Modeling Insight into Battery Electrolyte Electrochemical Stability and Interfacial Structure Borodin, Oleg; Ren, Xiaoming; Vatamanu, Jenel Accounts of Chemical Research, Vol. 50, Issue 12 https://doi.org/10.1021/acs.accounts.7b00486	journal	November 2017
Electrochemical Characteristics of Layered Transition Metal Oxide Cathode Materials for Lithium Ion Batteries: Surface, Bulk Behavior, and Thermal Properties Tian, Chixia; Lin, Feng; Doeff, Marca M. Accounts of Chemical Research, Vol. 51, Issue 1 https://doi.org/10.1021/acs.accounts.7b00520	journal	December 2017
Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides Jeong, Wonseok; Sun, Wenyu; Calegari Andrade, Marcos F. Chemistry of Materials, Vol. 36, Issue 9 https://doi.org/10.1021/acs.chemmater.3c02957	journal	April 2024
First-Principles Modeling of Mn(II) Migration above and Dissolution from Li _x Mn ₂ O ₄ (001) Surfaces Leung, Kevin Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b04429	journal	November 2016
Machine Learning for Chemical Reactions Meuwly, Markus Chemical Reviews, Vol. 121, Issue 16 https://doi.org/10.1021/acs.chemrev.1c00033	journal	June 2021
Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage Wood, Brandon C.; Heo, Tae Wook; Kang, ShinYoung Industrial & Engineering Chemistry Research, Vol. 59, Issue 13 https://doi.org/10.1021/acs.iecr.9b06617	journal	February 2020
Water in an External Electric Field: Comparing Charge Distribution Methods Using ReaxFF Simulations Koski, Jason P.; Moore, Stan G.; Clay, Raymond C. Journal of Chemical Theory and Computation, Vol. 18, Issue 1 https://doi.org/10.1021/acs.jctc.1c00975	journal	December 2021
Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning Alfonso-Ramos, Javier E.; Adamo, Carlo; Brémond, Éric Journal of Chemical Theory and Computation, Vol. 21, Issue 4 https://doi.org/10.1021/acs.jctc.4c01729	journal	February 2025
Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R. Journal of Chemical Theory and Computation, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jctc.6b00824	journal	November 2016
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations Fisicaro, Giuseppe; Genovese, Luigi; Andreussi, Oliviero Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00375	journal	July 2017
Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database Iron, Mark A.; Janes, Trevor The Journal of Physical Chemistry A, Vol. 123, Issue 17 https://doi.org/10.1021/acs.jpca.9b01546	journal	April 2019
Electrochemical Stability Window of Imidazolium-Based Ionic Liquids as Electrolytes for Lithium Batteries Kazemiabnavi, Saeed; Zhang, Zhengcheng; Thornton, Katsuyo The Journal of Physical Chemistry B, Vol. 120, Issue 25 https://doi.org/10.1021/acs.jpcb.6b03433	journal	June 2016
Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation Wang, Hsiu-Wen; Vlcek, Lukas; Neuefeind, Joerg C. The Journal of Physical Chemistry B, Vol. 122, Issue 30 https://doi.org/10.1021/acs.jpcb.8b05895	journal	July 2018
Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory Dziedzic, Jacek; Bhandari, Arihant; Anton, Lucian The Journal of Physical Chemistry C, Vol. 124, Issue 14 https://doi.org/10.1021/acs.jpcc.0c00762	journal	March 2020
Nickel-rich Nickel Manganese Cobalt (NMC622) Cathode Lithiation Mechanism and Extended Cycling Effects Using Operando X-ray Absorption Spectroscopy Tallman, Killian R.; Wheeler, Garrett P.; Kern, Christopher J. The Journal of Physical Chemistry C, Vol. 125, Issue 1 https://doi.org/10.1021/acs.jpcc.0c08095	journal	December 2020
Interfaces in Solid Electrolyte Interphase: Implications for Lithium-Ion Batteries Ahmad, Zeeshan; Venturi, Victor; Hafiz, Hasnain The Journal of Physical Chemistry C, Vol. 125, Issue 21 https://doi.org/10.1021/acs.jpcc.1c00867	journal	May 2021
Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions Alzate-Vargas, Lorena; Blau, Samuel M.; Spotte-Smith, Evan Walter Clark The Journal of Physical Chemistry C, Vol. 125, Issue 34 https://doi.org/10.1021/acs.jpcc.1c04149	journal	August 2021
A Hybrid Quantum–Classical Study of Ion Adsorption at the Copper Electrode Karnes, John J.; Weitzner, Stephen E.; Akhade, Sneha A. The Journal of Physical Chemistry C, Vol. 126, Issue 30 https://doi.org/10.1021/acs.jpcc.2c00592	journal	June 2022
Degradation in Ni-Rich LiNi_1–x–yMn_xCo_yO₂/Graphite Batteries: Impact of Charge Voltage and Ni Content West, Patrick J.; Quilty, Calvin D.; Wang, Zhongling The Journal of Physical Chemistry C, Vol. 127, Issue 15 https://doi.org/10.1021/acs.jpcc.2c08971	journal	April 2023
Changing Established Belief on Capacity Fade Mechanisms: Thorough Investigation of LiNi _1/3 Co _1/3 Mn _1/3 O ₂ (NCM111) under High Voltage Conditions Kasnatscheew, Johannes; Evertz, Marco; Streipert, Benjamin The Journal of Physical Chemistry C, Vol. 121, Issue 3 https://doi.org/10.1021/acs.jpcc.6b11746	journal	January 2017
Electrode/Electrolyte Interface in the Li–O ₂ Battery: Insight from Molecular Dynamics Study Sergeev, Artem V.; Chertovich, Alexander V.; Itkis, Daniil M. The Journal of Physical Chemistry C, Vol. 121, Issue 27 https://doi.org/10.1021/acs.jpcc.7b03861	journal	June 2017
Li ⁺ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations Bedrov, Dmitry; Borodin, Oleg; Hooper, Justin B. The Journal of Physical Chemistry C, Vol. 121, Issue 30 https://doi.org/10.1021/acs.jpcc.7b04247	journal	July 2017
Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory Haruyama, Jun; Ikeshoji, Tamio; Otani, Minoru The Journal of Physical Chemistry C, Vol. 122, Issue 18 https://doi.org/10.1021/acs.jpcc.8b01979	journal	April 2018
First-Principles Study on the Initial Oxidative Decompositions of Ethylene Carbonate on Layered Cathode Surfaces of Lithium-Ion Batteries Qin, Xueping; Balbuena, Perla B.; Shao, Minhua The Journal of Physical Chemistry C, Vol. 123, Issue 23 https://doi.org/10.1021/acs.jpcc.9b02096	journal	May 2019
Charge Density and Redox Potential of LiNiO₂ Using Ab Initio Diffusion Quantum Monte Carlo Saritas, Kayahan; Fadel, Eric R.; Kozinsky, Boris The Journal of Physical Chemistry C, Vol. 124, Issue 11 https://doi.org/10.1021/acs.jpcc.9b10372	journal	February 2020
Toward Engineering of Solution Microenvironments for the CO ₂ Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional–Continuum Theory Weitzner, Stephen E.; Akhade, Sneha A.; Varley, Joel B. The Journal of Physical Chemistry Letters, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jpclett.0c00957	journal	April 2020
Accurate and Numerically Efficient r ² SCAN Meta-Generalized Gradient Approximation Furness, James W.; Kaplan, Aaron D.; Ning, Jinliang The Journal of Physical Chemistry Letters, Vol. 11, Issue 19 https://doi.org/10.1021/acs.jpclett.0c02405	journal	September 2020
First-Principles Simulations Correlating X-ray Absorption Spectroscopy Features to Point Defects in h-BN Sun, Wenyu; Seo, Minsuk; Bayu Aji, Leonardus Bimo The Journal of Physical Chemistry Letters, Vol. 16, Issue 16 https://doi.org/10.1021/acs.jpclett.5c00768	journal	April 2025
Chemical Reactivity Descriptor for the Oxide-Electrolyte Interface in Li-Ion Batteries Giordano, Livia; Karayaylali, Pinar; Yu, Yang The Journal of Physical Chemistry Letters, Vol. 8, Issue 16 https://doi.org/10.1021/acs.jpclett.7b01655	journal	August 2017
Atomically Thin Interfacial Suboxide Key to Hydrogen Storage Performance Enhancements of Magnesium Nanoparticles Encapsulated in Reduced Graphene Oxide Wan, Liwen F.; Liu, Yi-Sheng; Cho, Eun Seon Nano Letters, Vol. 17, Issue 9 https://doi.org/10.1021/acs.nanolett.7b02280	journal	August 2017
Visualization and Chemical Characterization of the Cathode Electrolyte Interphase Using He-Ion Microscopy and In Situ Time-of-Flight Secondary Ion Mass Spectrometry Wheatcroft, Laura; Klingner, Nico; Heller, René ACS Applied Energy Materials, Vol. 3, Issue 9 https://doi.org/10.1021/acsaem.0c01333	journal	August 2020
Electrolyte-Guided Design of Electroreductive CO Coupling on Copper Surfaces Akhade, Sneha A.; Jayathilake, Buddhinie S.; Weitzner, Stephen E. ACS Applied Energy Materials, Vol. 4, Issue 8 https://doi.org/10.1021/acsaem.1c01427	journal	August 2021
Unexpected Exchange Reactions between LiPF₆ and Additives: Enhancing Thermal Stability and Mitigating Transition-Metal Dissolution Wang, Bingning; Garcia, Juan C.; Chen, Jiajun ACS Applied Engineering Materials, Vol. 2, Issue 12 https://doi.org/10.1021/acsaenm.4c00588	journal	December 2024
Insights into the Cathode–Electrolyte Interphases of High-Energy-Density Cathodes in Lithium-Ion Batteries Erickson, Evan M.; Li, Wangda; Dolocan, Andrei ACS Applied Materials & Interfaces, Vol. 12, Issue 14 https://doi.org/10.1021/acsami.0c00900	journal	March 2020
Controlled Experiments and Optimized Theory of Absorption Spectra of Li Metal and Salts Roychoudhury, Subhayan; Zhuo, Zengqing; Qiao, Ruimin ACS Applied Materials & Interfaces, Vol. 13, Issue 38 https://doi.org/10.1021/acsami.1c11970	journal	September 2021
Coupled Experimental–Theoretical Characterization of a Carbon Electrode in Vanadium Redox Flow Batteries using X-ray Absorption Spectroscopy Sun, Wenyu; Kim, Namhoon; Ebrahim, Amani M. ACS Applied Materials & Interfaces, Vol. 16, Issue 7 https://doi.org/10.1021/acsami.3c17049	journal	February 2024
Degradation of Ethylene Carbonate Electrolytes of Lithium Ion Batteries via Ring Opening Activated by LiCoO ₂ Cathode Surfaces and Electrolyte Species Tebbe, Jonathon L.; Fuerst, Thomas F.; Musgrave, Charles B. ACS Applied Materials & Interfaces, Vol. 8, Issue 40 https://doi.org/10.1021/acsami.6b06157	journal	September 2016
Effect of Lithium Borate Additives on Cathode Film Formation in LiNi _0.5 Mn _1.5 O ₄ /Li Cells Dong, Yingnan; Young, Benjamin T.; Zhang, Yuzi ACS Applied Materials & Interfaces, Vol. 9, Issue 24 https://doi.org/10.1021/acsami.7b01481	journal	May 2017
In Situ Visualized Cathode Electrolyte Interphase on LiCoO ₂ in High Voltage Cycling Lu, Wei; Zhang, Jiansheng; Xu, Jingjing ACS Applied Materials & Interfaces, Vol. 9, Issue 22 https://doi.org/10.1021/acsami.7b03024	journal	May 2017
Identifying the Role of Dynamic Surface Hydroxides in the Dehydrogenation of Ti-Doped NaAlH ₄ White, James L.; Rowberg, Andrew J. E.; Wan, Liwen F. ACS Applied Materials & Interfaces, Vol. 11, Issue 5 https://doi.org/10.1021/acsami.8b17650	journal	January 2019
Revealing the Dual Surface Reactions on a HE-NCM Li-Ion Battery Cathode and Their Impact on the Surface Chemistry of the Counter Electrode Leanza, Daniela; Vaz, Carlos A. F.; Melinte, Georgian ACS Applied Materials & Interfaces, Vol. 11, Issue 6 https://doi.org/10.1021/acsami.8b19511	journal	January 2019
Revealing of the Activation Pathway and Cathode Electrolyte Interphase Evolution of Li-Rich 0.5Li ₂ MnO ₃ ·0.5LiNi _0.3 Co _0.3 Mn _0.4 O ₂ Cathode by in Situ Electrochemical Quartz Crystal Microbalance Yin, Zu-Wei; Peng, Xin-Xing; Li, Jun-Tao ACS Applied Materials & Interfaces, Vol. 11, Issue 17 https://doi.org/10.1021/acsami.9b02236	journal	April 2019
Understanding the Electrode/Electrolyte Interface Layer on the Li-Rich Nickel Manganese Cobalt Layered Oxide Cathode by XPS Hekmatfar, Maral; Kazzazi, Arefeh; Eshetu, Gebrekidan Gebresilassie ACS Applied Materials & Interfaces, Vol. 11, Issue 46 https://doi.org/10.1021/acsami.9b14389	journal	October 2019
Operando Fourier Transform Infrared Investigation of Cathode Electrolyte Interphase Dynamic Reversible Evolution on Li _1.2 Ni _0.2 Mn _0.6 O ₂ Meng, Yiming; Chen, Guorong; Shi, Liyi ACS Applied Materials & Interfaces, Vol. 11, Issue 48 https://doi.org/10.1021/acsami.9b17438	journal	November 2019
Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries Spotte-Smith, Evan Walter Clark; Kam, Ronald L.; Barter, Daniel ACS Energy Letters, Vol. 7, Issue 4 https://doi.org/10.1021/acsenergylett.2c00517	journal	March 2022
Operando Infrared Nanospectroscopy of the Silicon/Electrolyte Interface during Initial Stages of Solid-Electrolyte-Interphase Layer Formation Dopilka, Andrew; Larson, Jonathan M.; Kostecki, Robert ACS Energy Letters, Vol. 10, Issue 1 https://doi.org/10.1021/acsenergylett.4c03255	journal	December 2024
Direct Quantification of Anionic Redox over Long Cycling of Li-Rich NMC via Hard X-ray Photoemission Spectroscopy Assat, Gaurav; Iadecola, Antonella; Foix, Dominique ACS Energy Letters, Vol. 3, Issue 11 https://doi.org/10.1021/acsenergylett.8b01798	journal	October 2018
Transition Metal Dissolution Mechanisms and Impacts on Electronic Conductivity in Composite LiNi_0.5Mn_1.5O₄ Cathode Films Hestenes, Julia C.; Sadowski, Jerzy T.; May, Richard ACS Materials Au, Vol. 3, Issue 2 https://doi.org/10.1021/acsmaterialsau.2c00060	journal	November 2022
Structural, Electrochemical, and (De)lithiation Mechanism Investigation of Cation-Disordered Rocksalt and Spinel Hybrid Nanomaterials in Lithium-Ion Batteries Kingan, Arun; Huang, Cynthia; Mansley, Zachary R. ACS Nano, Vol. 18, Issue 51 https://doi.org/10.1021/acsnano.4c11725	journal	December 2024
Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations Ong, Shyue Ping; Andreussi, Oliviero; Wu, Yabi Chemistry of Materials, Vol. 23, Issue 11 https://doi.org/10.1021/cm200679y	journal	June 2011
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent Tomasi, Jacopo; Persico, Maurizio Chemical Reviews, Vol. 94, Issue 7 https://doi.org/10.1021/cr00031a013	journal	November 1994
Direct In situ Observation of Li ₂ O Evolution on Li-Rich High-Capacity Cathode Material, Li[Ni _x Li _{(1–2 x )/3} Mn _{(2– x )/3} ]O ₂ (0 ≤ x ≤0.5) Hy, Sunny; Felix, Felix; Rick, John Journal of the American Chemical Society, Vol. 136, Issue 3 https://doi.org/10.1021/ja410137s	journal	January 2014
First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on Li _x Mn ₂ O ₄ (100) Surfaces Leung, Kevin The Journal of Physical Chemistry C, Vol. 116, Issue 18 https://doi.org/10.1021/jp212415x	journal	April 2012
Electrode/Electrolyte Interface in Sulfolane-Based Electrolytes for Li Ion Batteries: A Molecular Dynamics Simulation Study Xing, Lidan; Vatamanu, Jenel; Borodin, Oleg The Journal of Physical Chemistry C, Vol. 116, Issue 45 https://doi.org/10.1021/jp3054179	journal	November 2012
Is the Calcite–Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data Fenter, Paul; Kerisit, Sebastien; Raiteri, Paolo The Journal of Physical Chemistry C, Vol. 117, Issue 10 https://doi.org/10.1021/jp310943s	journal	February 2013
The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts Getsoian, Andrew “Bean”; Bell, Alexis T. The Journal of Physical Chemistry C, Vol. 117, Issue 48 https://doi.org/10.1021/jp409479h	journal	November 2013
ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P( t -Bu) ₃ ) ₂ + H ₂ Oxidative Addition Svensson, Mats; Humbel, Stéphane; Froese, Robert D. J. The Journal of Physical Chemistry, Vol. 100, Issue 50 https://doi.org/10.1021/jp962071j	journal	January 1996
Why Do Sulfone-Based Electrolytes Show Stability at High Voltages? Insight from Density Functional Theory Wang, Yating; Xing, Lidan; Li, Weishan The Journal of Physical Chemistry Letters, Vol. 4, Issue 22 https://doi.org/10.1021/jz401726p	journal	November 2013
Shell-isolated nanoparticle-enhanced Raman spectroscopy Li, Jian Feng; Huang, Yi Fan; Ding, Yong Nature, Vol. 464, Issue 7287, p. 392-395 https://doi.org/10.1038/nature08907	journal	March 2010
Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries Lin, Feng; Markus, Isaac M.; Nordlund, Dennis Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4529	journal	March 2014
Triggered reversible phase transformation between layered and spinel structure in manganese-based layered compounds Jo, Mi Ru; Kim, Yunok; Yang, Junghoon Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11195-9	journal	September 2019
E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials Batzner, Simon; Musaelian, Albert; Sun, Lixin Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-29939-5	journal	May 2022
Learning local equivariant representations for large-scale atomistic dynamics Musaelian, Albert; Batzner, Simon; Johansson, Anders Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-36329-y	journal	February 2023
Knowledge-driven design of solid-electrolyte interphases on lithium metal via multiscale modelling Wagner-Henke, Janika; Kuai, Dacheng; Gerasimov, Michail Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-42212-7	journal	October 2023
Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach Heo, Tae Wook; Grieder, Andrew; Wang, Bo npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00681-8	journal	December 2021
Dynamic observation of dendrite growth on lithium metal anode during battery charging/discharging cycles Lee, Hae Gon; Kim, Se Young; Lee, Joon Sang npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00788-6	journal	May 2022
Assessing cathode–electrolyte interphases in batteries Xiao, Jie; Adelstein, Nicole; Bi, Yujing Nature Energy, Vol. 9, Issue 12 https://doi.org/10.1038/s41560-024-01639-y	journal	October 2024
An infrared, Raman, and X-ray database of battery interphase components Karapin-Springorum, Lukas; Sarycheva, Asia; Dopilka, Andrew Scientific Data, Vol. 12, Issue 1 https://doi.org/10.1038/s41597-024-04236-6	journal	January 2025
Structure and dynamics in the lithium solvation shell of nonaqueous electrolytes Han, Sungho Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-42050-y	journal	April 2019
Modeling galvanostatic charge–discharge of nanoporous supercapacitors Zeng, Liang; Wu, Taizheng; Ye, Ting Nature Computational Science, Vol. 1, Issue 11 https://doi.org/10.1038/s43588-021-00153-5	journal	November 2021
Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D. Phys. Chem. Chem. Phys., Vol. 12, Issue 1 https://doi.org/10.1039/B917592J	journal	January 2010
Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods Korth, Martin Phys. Chem. Chem. Phys., Vol. 16, Issue 17 https://doi.org/10.1039/C4CP00547C	journal	January 2014
Probing the morphological influence on solid electrolyte interphase and impedance response in intercalation electrodes Chen, Chien-Fan; Mukherjee, Partha P. Physical Chemistry Chemical Physics, Vol. 17, Issue 15 https://doi.org/10.1039/C4CP05758A	journal	January 2015
Accurate and efficient linear scaling DFT calculations with universal applicability Mohr, Stephan; Ratcliff, Laura E.; Genovese, Luigi Physical Chemistry Chemical Physics, Vol. 17, Issue 47 https://doi.org/10.1039/C5CP00437C	journal	January 2015
Dynamics and morphology of solid electrolyte interphase (SEI) Single, Fabian; Horstmann, Birger; Latz, Arnulf Physical Chemistry Chemical Physics, Vol. 18, Issue 27 https://doi.org/10.1039/C6CP02816K	journal	January 2016
Oxidation behaviour of lattice oxygen in Li-rich manganese-based layered oxide studied by hard X-ray photoelectron spectroscopy Shimoda, Keiji; Minato, Taketoshi; Nakanishi, Koji Journal of Materials Chemistry A, Vol. 4, Issue 16 https://doi.org/10.1039/C6TA01152G	journal	January 2016
Modeling of internal mechanical failure of all-solid-state batteries during electrochemical cycling, and implications for battery design Bucci, Giovanna; Swamy, Tushar; Chiang, Yet-Ming Journal of Materials Chemistry A, Vol. 5, Issue 36 https://doi.org/10.1039/C7TA03199H	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
Charge fluctuations from molecular simulations in the constant-potential ensemble Scalfi, Laura; Limmer, David T.; Coretti, Alessandro Physical Chemistry Chemical Physics, Vol. 22, Issue 19 https://doi.org/10.1039/C9CP06285H	journal	January 2020
Understanding the cathode electrolyte interface formation in aqueous electrolyte by scanning electrochemical microscopy Liu, Shuai; Liu, Dongqing; Wang, Shuwei Journal of Materials Chemistry A, Vol. 7, Issue 21 https://doi.org/10.1039/C9TA03199E	journal	January 2019
Liquefied gas electrolytes for wide-temperature lithium metal batteries Yang, Yangyuchen; Yin, Yijie; Davies, Daniel M. Energy & Environmental Science, Vol. 13, Issue 7 https://doi.org/10.1039/D0EE01446J	journal	January 2020
Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces Ospina-Acevedo, Francisco; Guo, Ningxuan; Balbuena, Perla B. Journal of Materials Chemistry A, Vol. 8, Issue 33 https://doi.org/10.1039/D0TA05132B	journal	January 2020
Understanding extreme fast charge limitations in carbonate mixtures Mallarapu, Anudeep; Bharadwaj, Vivek S.; Santhanagopalan, Shriram Journal of Materials Chemistry A, Vol. 9, Issue 8 https://doi.org/10.1039/D0TA10166D	journal	January 2021
Lithium ion battery degradation: what you need to know Edge, Jacqueline S.; O’Kane, Simon; Prosser, Ryan Physical Chemistry Chemical Physics, Vol. 23, Issue 14 https://doi.org/10.1039/D1CP00359C	journal	January 2021
Multimodal electrochemistry coupled microcalorimetric and X-ray probing of the capacity fade mechanisms of Nickel rich NMC – progress and outlook Quilty, Calvin D.; West, Patrick J.; Li, Wenzao Physical Chemistry Chemical Physics, Vol. 24, Issue 19 https://doi.org/10.1039/D1CP05254C	journal	January 2022
Advances in studying interfacial reactions in rechargeable batteries by photoelectron spectroscopy Källquist, Ida; Le Ruyet, Ronan; Liu, Haidong Journal of Materials Chemistry A, Vol. 10, Issue 37 https://doi.org/10.1039/D2TA03242B	journal	January 2022
Understanding the active formation of a cathode–electrolyte interphase (CEI) layer with energy level band bending for lithium-ion batteries Kim, Taehoon; Ono, Luis K.; Qi, Yabing Journal of Materials Chemistry A, Vol. 11, Issue 1 https://doi.org/10.1039/D2TA07565B	journal	January 2023
Constant-potential molecular dynamics simulation and its application in rechargeable batteries Yu, Legeng; Chen, Xiang; Yao, Nan Journal of Materials Chemistry A, Vol. 11, Issue 21 https://doi.org/10.1039/D3TA01411H	journal	January 2023
An active learning approach to model solid-electrolyte interphase formation in Li-ion batteries Soleymanibrojeni, Mohammad; Caldeira Rego, Celso Ricardo; Esmaeilpour, Meysam Journal of Materials Chemistry A, Vol. 12, Issue 4 https://doi.org/10.1039/D3TA06054C	journal	January 2024
Structural and transport properties of battery electrolytes at sub-zero temperatures Rampal, Nikhil; Weitzner, Stephen E.; Cho, Seongkoo Energy & Environmental Science, Vol. 17, Issue 20 https://doi.org/10.1039/D4EE01437E	journal	January 2024
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 2, Issue 5 https://doi.org/10.1039/P29930000799	journal	January 1993
Accounting for electronic polarization in non-polarizable force fields Leontyev, Igor; Stuchebrukhov, Alexei Physical Chemistry Chemical Physics, Vol. 13, Issue 7 https://doi.org/10.1039/c0cp01971b	journal	January 2011
A high-performance supercapacitor-battery hybrid energy storage device based on graphene-enhanced electrode materials with ultrahigh energy density Zhang, Fan; Zhang, Tengfei; Yang, Xi Energy & Environmental Science, Vol. 6, Issue 5 https://doi.org/10.1039/c3ee40509e	journal	January 2013
Electrochemical interface between an ionic liquid and a model metallic electrode Reed, Stewart K.; Lanning, Oliver J.; Madden, Paul A. The Journal of Chemical Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.2464084	journal	February 2007
Electrochemical charge transfer at a metallic electrode: A simulation study Reed, Stewart K.; Madden, Paul A.; Papadopoulos, Aristides The Journal of Chemical Physics, Vol. 128, Issue 12 https://doi.org/10.1063/1.2844801	journal	March 2008
Revised self-consistent continuum solvation in electronic-structure calculations Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola The Journal of Chemical Physics, Vol. 136, Issue 6 https://doi.org/10.1063/1.3676407	journal	February 2012
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4865107	journal	February 2014
Voltage equilibration for reactive atomistic simulations of electrochemical processes Onofrio, Nicolas; Strachan, Alejandro The Journal of Chemical Physics, Vol. 143, Issue 5 https://doi.org/10.1063/1.4927562	journal	August 2015
DGDFT: A massively parallel method for large scale density functional theory calculations Hu, Wei; Lin, Lin; Yang, Chao The Journal of Chemical Physics, Vol. 143, Issue 12 https://doi.org/10.1063/1.4931732	journal	September 2015
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A. The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934262	journal	October 2015
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments Fisicaro, G.; Genovese, L.; Andreussi, O. The Journal of Chemical Physics, Vol. 144, Issue 1 https://doi.org/10.1063/1.4939125	journal	January 2016
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A. The Journal of Chemical Physics, Vol. 146, Issue 11 https://doi.org/10.1063/1.4978411	journal	March 2017
Regularized SCAN functional Bartók, Albert P.; Yates, Jonathan R. The Journal of Chemical Physics, Vol. 150, Issue 16 https://doi.org/10.1063/1.5094646	journal	April 2019
Comment on “Regularized SCAN functional” [J. Chem. Phys. 150, 161101 (2019)] Mejía-Rodríguez, D.; Trickey, S. B. The Journal of Chemical Physics, Vol. 151, Issue 20 https://doi.org/10.1063/1.5120408	journal	November 2019
Implicit self-consistent electrolyte model in plane-wave density-functional theory Mathew, Kiran; Kolluru, V. S. Chaitanya; Mula, Srinidhi The Journal of Chemical Physics, Vol. 151, Issue 23 https://doi.org/10.1063/1.5132354	journal	December 2019
Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces Bhandari, Arihant; Anton, Lucian; Dziedzic, Jacek The Journal of Chemical Physics, Vol. 153, Issue 12 https://doi.org/10.1063/5.0021210	journal	September 2020
Electrochemistry from first-principles in the grand canonical ensemble Bhandari, Arihant; Peng, Chao; Dziedzic, Jacek The Journal of Chemical Physics, Vol. 155, Issue 2 https://doi.org/10.1063/5.0056514	journal	July 2021
Insights into lithium manganese oxide–water interfaces using machine learning potentials Eckhoff, Marco; Behler, Jörg The Journal of Chemical Physics, Vol. 155, Issue 24 https://doi.org/10.1063/5.0073449	journal	December 2021
ELECTRODE: An electrochemistry package for atomistic simulations Ahrens-Iwers, Ludwig J. V.; Janssen, Mathijs; Tee, Shern R. The Journal of Chemical Physics, Vol. 157, Issue 8 https://doi.org/10.1063/5.0099239	journal	August 2022
An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition Islam, S. M. Rezwanul; Khezeli, Foroogh; Ringe, Stefan The Journal of Chemical Physics, Vol. 159, Issue 23 https://doi.org/10.1063/5.0176308	journal	December 2023
Towards high throughput screening of electrochemical stability of battery electrolytes Borodin, Oleg; Olguin, Marco; Spear, Carrie E. Nanotechnology, Vol. 26, Issue 35 https://doi.org/10.1088/0957-4484/26/35/354003	journal	August 2015
Roadmap on electronic structure codes in the exascale era Gavini, Vikram; Baroni, Stefano; Blum, Volker Modelling and Simulation in Materials Science and Engineering, Vol. 31, Issue 6 https://doi.org/10.1088/1361-651X/acdf06	journal	August 2023
Mechanical studies of the solid electrolyte interphase on anodes in lithium and lithium ion batteries McBrayer, Josefine D.; Apblett, Christopher A.; Harrison, Katharine L. Nanotechnology, Vol. 32, Issue 50 https://doi.org/10.1088/1361-6528/ac17fe	journal	September 2021
Transmission x-ray microscopy and its applications in battery material research—a short review Spence, Stephanie; Lee, Wah-Keat; Lin, Feng Nanotechnology, Vol. 32, Issue 44 https://doi.org/10.1088/1361-6528/ac17ff	journal	August 2021
Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: a key link in the multi-scale chain Gavilán-Arriazu, E. M.; Mercer, M. P.; Barraco, D. E. Progress in Energy, Vol. 3, Issue 4 https://doi.org/10.1088/2516-1083/ac1a65	journal	August 2021
A continuum of physics-based lithium-ion battery models reviewed Brosa Planella, F.; Ai, W.; Boyce, A. M. Progress in Energy, Vol. 4, Issue 4 https://doi.org/10.1088/2516-1083/ac7d31	journal	July 2022
Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional Mejía-Rodríguez, Daniel; Trickey, S. B. Physical Review B, Vol. 100, Issue 4 https://doi.org/10.1103/PhysRevB.100.041113	journal	July 2019
Meta-GGA performance in solids at almost GGA cost Mejía-Rodríguez, Daniel; Trickey, S. B. Physical Review B, Vol. 102, Issue 12 https://doi.org/10.1103/PhysRevB.102.121109	journal	September 2020
Charge-ordered insulating state of Fe 3 O 4 from first-principles electronic structure calculations Anisimov, V. I.; Elfimov, I. S.; Hamada, N. Physical Review B, Vol. 54, Issue 7 https://doi.org/10.1103/PhysRevB.54.4387	journal	August 1996
Linear response approach to the calculation of the effective interaction parameters in the LDA + U method Cococcioni, Matteo; de Gironcoli, Stefano Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035105	journal	January 2005
Joint density-functional theory for electronic structure of solvated systems Petrosyan, S. A.; Briere, Jean-Francois; Roundy, David Physical Review B, Vol. 75, Issue 20 https://doi.org/10.1103/PhysRevB.75.205105	journal	May 2007
Self-consistent parametrization of DFT + U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes Shishkin, Maxim; Sato, Hirofumi Physical Review B, Vol. 93, Issue 8 https://doi.org/10.1103/PhysRevB.93.085135	journal	February 2016
Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory Nishihara, S.; Otani, M. Physical Review B, Vol. 96, Issue 11 https://doi.org/10.1103/PhysRevB.96.115429	journal	September 2017
Nonlinear phase-field model for electrode-electrolyte interface evolution Liang, Linyun; Qi, Yue; Xue, Fei Physical Review E, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevE.86.051609	journal	November 2012
First-Principles Molecular Dynamics at a Constant Electrode Potential Bonnet, Nicéphore; Morishita, Tetsuya; Sugino, Osamu Physical Review Letters, Vol. 109, Issue 26 https://doi.org/10.1103/PhysRevLett.109.266101	journal	December 2012
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics Zhang, Linfeng; Han, Jiequn; Wang, Han Physical Review Letters, Vol. 120, Issue 14 https://doi.org/10.1103/PhysRevLett.120.143001	journal	April 2018
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Behler, Jörg; Parrinello, Michele Physical Review Letters, Vol. 98, Issue 14 https://doi.org/10.1103/PhysRevLett.98.146401	journal	April 2007
In situ x-ray photoelectron spectroscopy analysis of electrochemical interfaces in battery: Recent advances and remaining challenges Wi, Sungun; Shutthanandan, Vaithiyalingam; Sivakumar, Bhuvaneswari M. Journal of Vacuum Science & Technology A, Vol. 40, Issue 1 https://doi.org/10.1116/6.0001460	journal	January 2022
ToF-SIMS in battery research: Advantages, limitations, and best practices Lombardo, Teo; Walther, Felix; Kern, Christine Journal of Vacuum Science & Technology A, Vol. 41, Issue 5 https://doi.org/10.1116/6.0002850	journal	August 2023
The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy Velasco-Velez, J. -J.; Wu, C. H.; Pascal, T. A. Science, Vol. 346, Issue 6211 https://doi.org/10.1126/science.1259437	journal	October 2014
Computation of Thermodynamic Oxidation Potentials of Organic Solvents Using Density Functional Theory Zhang, Xuerong; Pugh, James K.; Ross, Philip N. Journal of The Electrochemical Society, Vol. 148, Issue 5 https://doi.org/10.1149/1.1362546	journal	January 2001
Modeling Lithium Intercalation of a Single Spinel Particle under Potentiodynamic Control Zhang, Dong; Popov, Branko N.; White, Ralph E. Journal of The Electrochemical Society, Vol. 147, Issue 3 https://doi.org/10.1149/1.1393279	journal	January 2000
Solvent Diffusion Model for Aging of Lithium-Ion Battery Cells Ploehn, Harry J.; Ramadass, Premanand; White, Ralph E. Journal of The Electrochemical Society, Vol. 151, Issue 3 https://doi.org/10.1149/1.1644601	journal	January 2004
A Mathematical Model for the Lithium-Ion Negative Electrode Solid Electrolyte Interphase Christensen, John; Newman, John Journal of The Electrochemical Society, Vol. 151, Issue 11 https://doi.org/10.1149/1.1804812	journal	January 2004
Impedance Simulation of a Li-Ion Battery with Porous Electrodes and Spherical Li[sup +] Intercalation Particles Huang, R. W. J. M.; Chung, Foen; Kelder, E. M. Journal of The Electrochemical Society, Vol. 153, Issue 8 https://doi.org/10.1149/1.2203947	journal	January 2006
Modeling of Galvanostatic Charge and Discharge of the Lithium/Polymer/Insertion Cell Doyle, Marc Journal of The Electrochemical Society, Vol. 140, Issue 6 https://doi.org/10.1149/1.2221597	journal	January 1993
Multimodal Physics-Based Aging Model for Life Prediction of Li-Ion Batteries Safari, M.; Morcrette, M.; Teyssot, A. Journal of The Electrochemical Society, Vol. 156, Issue 3 https://doi.org/10.1149/1.3043429	journal	January 2009
Maximizing the Life of a Lithium-Ion Cell by Optimization of Charging Rates Rahimian, Saeed Khaleghi; Rayman, Sean C.; White, Ralph E. Journal of The Electrochemical Society, Vol. 157, Issue 12 https://doi.org/10.1149/1.3491367	journal	January 2010
Kinetic Monte Carlo Simulation of Surface Heterogeneity in Graphite Anodes for Lithium-Ion Batteries: Passive Layer Formation Methekar, Ravi N.; Northrop, Paul W. C.; Chen, Kejia Journal of The Electrochemical Society, Vol. 158, Issue 4 https://doi.org/10.1149/1.3548526	journal	January 2011
Revisiting the Mechanism Behind Transition-Metal Dissolution from Delithiated LiNi _x Mn _y Co _z O ₂ (NMC) Cathodes Sahore, Ritu; O’Hanlon, Daniel C.; Tornheim, Adam Journal of The Electrochemical Society, Vol. 167, Issue 2 https://doi.org/10.1149/1945-7111/ab6826	journal	January 2020
Revisiting the t ^0.5 Dependence of SEI Growth Attia, Peter M.; Chueh, William C.; Harris, Stephen J. Journal of The Electrochemical Society, Vol. 167, Issue 9 https://doi.org/10.1149/1945-7111/ab8ce4	journal	May 2020
Modelling Solvent Consumption from SEI Layer Growth in Lithium-Ion Batteries Li, Ruihe; O’Kane, Simon; Marinescu, Monica Journal of The Electrochemical Society, Vol. 169, Issue 6 https://doi.org/10.1149/1945-7111/ac6f84	journal	June 2022
Modeling Battery Formation: Boosted SEI Growth, Multi-Species Reactions, and Irreversible Expansion Weng, Andrew; Olide, Everardo; Kovalchuk, Iaroslav Journal of The Electrochemical Society, Vol. 170, Issue 9 https://doi.org/10.1149/1945-7111/aceffe	journal	September 2023
Quantitative Phase Field Model for Electrochemical Systems Zhang, Jin; Chadwick, Alexander F.; Voorhees, Peter W. Journal of The Electrochemical Society, Vol. 170, Issue 12 https://doi.org/10.1149/1945-7111/ad0ff6	journal	December 2023
Capacity Fade of Graphite/NMC811: Influence of Particle Morphology, Electrolyte, and Charge Voltage Quilty, Calvin D.; Luo, Jessica; Rodriguez-Campos, Armando Journal of The Electrochemical Society, Vol. 171, Issue 8 https://doi.org/10.1149/1945-7111/ad6a90	journal	August 2024
A Comparison of Standard SEI Growth Models in the Context of Battery Formation Manmi, Kawa; Tuchel, Marcus; Kendrick, Emma Journal of The Electrochemical Society, Vol. 171, Issue 10 https://doi.org/10.1149/1945-7111/ad8548	journal	October 2024
Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn ₂ O ₄ Cathode Kumar, Nitin; Leung, Kevin; Siegel, Donald J. Journal of The Electrochemical Society, Vol. 161, Issue 8 https://doi.org/10.1149/2.009408jes	journal	January 2014
Revealing SEI Morphology: In-Depth Analysis of a Modeling Approach Single, Fabian; Horstmann, Birger; Latz, Arnulf Journal of The Electrochemical Society, Vol. 164, Issue 11 https://doi.org/10.1149/2.0121711jes	journal	January 2017
Modeling the SEI-Formation on Graphite Electrodes in LiFePO ₄ Batteries Li, Dongjiang; Danilov, Dmitry; Zhang, Zhongru Journal of The Electrochemical Society, Vol. 162, Issue 6 https://doi.org/10.1149/2.0161506jes	journal	January 2015
Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries Röder, Fridolin; Braatz, Richard D.; Krewer, Ulrike Journal of The Electrochemical Society, Vol. 164, Issue 11 https://doi.org/10.1149/2.0241711jes	journal	January 2017
Electrochemical Kinetics of SEI Growth on Carbon Black: Part II. Modeling Das, Supratim; Attia, Peter M.; Chueh, William C. Journal of The Electrochemical Society, Vol. 166, Issue 4 https://doi.org/10.1149/2.0241904jes	journal	January 2019
Experimental and Theoretical Investigation of Solid-Electrolyte-Interphase Formation Mechanisms on Glassy Carbon Tang, Maureen; Lu, Sida; Newman, John Journal of The Electrochemical Society, Vol. 159, Issue 11 https://doi.org/10.1149/2.025211jes	journal	January 2012
Capacity Fade Model for Spinel LiMn ₂ O ₄ Electrode Dai, Yiling; Cai, Long; White, Ralph E. Journal of The Electrochemical Society, Vol. 160, Issue 1 https://doi.org/10.1149/2.026302jes	journal	November 2012
Review and Performance Comparison of Mechanical-Chemical Degradation Models for Lithium-Ion Batteries Reniers, Jorn M.; Mulder, Grietus; Howey, David A. Journal of The Electrochemical Society, Vol. 166, Issue 14 https://doi.org/10.1149/2.0281914jes	journal	January 2019
A Multifunctional Thiophene-Based Electrolyte Additive for Lithium Metal Batteries Using High-Voltage LiCoO ₂ Cathode Zheng, Yi; Fang, Wei; Zheng, Hao Journal of The Electrochemical Society, Vol. 166, Issue 14 https://doi.org/10.1149/2.0291914jes	journal	January 2019
A SEI Modeling Approach Distinguishing between Capacity and Power Fade Kindermann, Frank M.; Keil, Jonas; Frank, Alexander Journal of The Electrochemical Society, Vol. 164, Issue 12 https://doi.org/10.1149/2.0321712jes	journal	January 2017
A Comprehensive Capacity Fade Model and Analysis for Li-Ion Batteries Lin, Xianke; Park, Jonghyun; Liu, Lin Journal of The Electrochemical Society, Vol. 160, Issue 10 https://doi.org/10.1149/2.040310jes	journal	January 2013
Theory of SEI Formation in Rechargeable Batteries: Capacity Fade, Accelerated Aging and Lifetime Prediction Pinson, Matthew B.; Bazant, Martin Z. Journal of The Electrochemical Society, Vol. 160, Issue 2 https://doi.org/10.1149/2.044302jes	journal	December 2012
An Analysis Protocol for Three-Electrode Li-Ion Battery Impedance Spectra: Part II. Analysis of a Graphite Anode Cycled vs. LNMO Pritzl, Daniel; Landesfeind, Johannes; Solchenbach, Sophie Journal of The Electrochemical Society, Vol. 165, Issue 10 https://doi.org/10.1149/2.0461810jes	journal	January 2018
Simulation and Experiment on Solid Electrolyte Interphase (SEI) Morphology Evolution and Lithium-Ion Diffusion Guan, Pengjian; Liu, Lin; Lin, Xianke Journal of The Electrochemical Society, Vol. 162, Issue 9 https://doi.org/10.1149/2.0521509jes	journal	January 2015
Influence of Coating Protocols on Alumina-Coated Cathode Material: Atomic Layer Deposition versus Wet-Chemical Coating Han, Binghong; Key, Baris; Lipton, Andrew S. Journal of The Electrochemical Society, Vol. 166, Issue 15 https://doi.org/10.1149/2.0681915jes	journal	January 2019
Modeling Solid-Electrolyte Interphase (SEI) Fracture: Coupled Mechanical/Chemical Degradation of the Lithium Ion Battery Deshpande, Rutooj D.; Bernardi, Dawn M. Journal of The Electrochemical Society, Vol. 164, Issue 2 https://doi.org/10.1149/2.0841702jes	journal	December 2016
Failure Study of Commercial LiFePO ₄ Cells in Overcharge Conditions Using Electrochemical Impedance Spectroscopy Liu, Yadong; Xie, Jian Journal of The Electrochemical Society, Vol. 162, Issue 10 https://doi.org/10.1149/2.0911510jes	journal	January 2015
Depth-Dependent Redox Behavior of LiNi _0.6 Mn _0.2 Co _0.2 O ₂ Tian, Chixia; Nordlund, Dennis; Xin, Huolin L. Journal of The Electrochemical Society, Vol. 165, Issue 3 https://doi.org/10.1149/2.1021803jes	journal	January 2018
A Mathematical Model for Cyclic Aging of Spinel LiMn ₂ O ₄ /Graphite Lithium-Ion Cells Appiah, Williams Agyei; Park, Joonam; Byun, Seoungwoo Journal of The Electrochemical Society, Vol. 163, Issue 13 https://doi.org/10.1149/2.1061613jes	journal	January 2016
Mixed Mode Growth Model for the Solid Electrolyte Interface (SEI) Kamyab, Niloofar; Weidner, John W.; White, Ralph E. Journal of The Electrochemical Society, Vol. 166, Issue 2 https://doi.org/10.1149/2.1101902jes	journal	January 2019

Similar Records

Development of cathode-electrolyte-interphase for safer lithium batteries

Journal Article · Tue Feb 02 19:00:00 EST 2021 · Energy Storage Materials · OSTI ID:1797803

Related Subjects

Cathode-electrolyte interphase
Experiment-theory integration
Heterogeneity and disorders
Lithium-ion batteries
Multi-scale modeling

Cross-scale modeling and experimental integration for advancing cathode electrolyte interphase studies in high energy density lithium-ion batteries

Citation Formats

References (214)

Similar Records

Related Subjects