Computational Modeling of Battery Materials

Narayanan, Badri

doi:10.1016/b978-0-12-819723-3.00156-6

Computational Modeling of Battery Materials

Other · Wed Mar 30 00:00:00 EDT 2022 · Encyclopedia of Energy Storage

DOI:https://doi.org/10.1016/b978-0-12-819723-3.00156-6· OSTI ID:2370128

Narayanan, Badri ^[1]

University of Louisville, KY (United States); University of Louisville

This chapter provides a broad overview of the various computational modeling techniques used to gain fundamental insights into coupled electrochemical processes that occur in battery materials at electronic-to-mesoscopic scales. Furthermore, representative successes of these techniques in modeling electrodes, electrolytes, and electrode-electrolyte interfaces are highlighted to establish the current state-of-the-art in the field.

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Research Organization:: University of Louisville, KY (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

DOE Contract Number:: EE0008866

OSTI ID:: 2370128

Journal Information:: Encyclopedia of Energy Storage, Journal Name: Encyclopedia of Energy Storage Vol. 4

Country of Publication:: United States

Language:: English

References (52)

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes Leung, Kevin; Budzien, Joanne L. Physical Chemistry Chemical Physics, Vol. 12, Issue 25 https://doi.org/10.1039/b925853a	journal	January 2010
A coarse-grained deep neural network model for liquid water Patra, Tarak K.; Loeffler, Troy D.; Chan, Henry Applied Physics Letters, Vol. 115, Issue 19 https://doi.org/10.1063/1.5116591	journal	November 2019
Nondilute diffusion from first principles: Li diffusion in Li x TiS 2 Van der Ven, Anton; Thomas, John C.; Xu, Qingchuan Physical Review B, Vol. 78, Issue 10 https://doi.org/10.1103/PhysRevB.78.104306	journal	September 2008
Machine learning prediction of accurate atomization energies of organic molecules from low-fidelity quantum chemical calculations Ward, Logan; Blaiszik, Ben; Foster, Ian MRS Communications, Vol. 9, Issue 3 https://doi.org/10.1557/mrc.2019.107	journal	August 2019
Machine Learning Classical Interatomic Potentials for Molecular Dynamics from First-Principles Training Data Chan, Henry; Narayanan, Badri; Cherukara, Mathew J. The Journal of Physical Chemistry C, Vol. 123, Issue 12 https://doi.org/10.1021/acs.jpcc.8b09917	journal	January 2019
Exploring interfacial stability of solid-state electrolytes at the lithium-metal anode surface Camacho-Forero, Luis E.; Balbuena, Perla B. Journal of Power Sources, Vol. 396 https://doi.org/10.1016/j.jpowsour.2018.06.092	journal	August 2018
Strongly correlated perovskite lithium ion shuttles Sun, Yifei; Kotiuga, Michele; Lim, Dawgen Proceedings of the National Academy of Sciences, Vol. 115, Issue 39 https://doi.org/10.1073/pnas.1805029115	journal	August 2018
Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms Dandu, Naveen; Ward, Logan; Assary, Rajeev S. The Journal of Physical Chemistry A, Vol. 124, Issue 28 https://doi.org/10.1021/acs.jpca.0c01777	journal	June 2020
Dynamic bond percolation theory: A microscopic model for diffusion in dynamically disordered systems. I. Definition and one‐dimensional case Druger, Stephen D.; Nitzan, Abraham; Ratner, Mark A. The Journal of Chemical Physics, Vol. 79, Issue 6 https://doi.org/10.1063/1.446144	journal	September 1983
Machine learning coarse grained models for water Chan, Henry; Cherukara, Mathew J.; Narayanan, Badri Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-08222-6	journal	January 2019
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
First-Principles Prediction of the Electrochemical Stability and Reaction Mechanisms of Solid-State Electrolytes Schwietert, Tammo K.; Vasileiadis, Alexandros; Wagemaker, Marnix JACS Au, Vol. 1, Issue 9 https://doi.org/10.1021/jacsau.1c00228	journal	August 2021
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
Modeling the electrical double layer at solid-state electrochemical interfaces Swift, Michael W.; Swift, James W.; Qi, Yue Nature Computational Science, Vol. 1, Issue 3 https://doi.org/10.1038/s43588-021-00041-y	journal	March 2021
Computation-Accelerated Design of Materials and Interfaces for All-Solid-State Lithium-Ion Batteries Nolan, Adelaide M.; Zhu, Yizhou; He, Xingfeng Joule, Vol. 2, Issue 10 https://doi.org/10.1016/j.joule.2018.08.017	journal	October 2018
Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models Ward, Logan; Dandu, Naveen; Blaiszik, Ben The Journal of Physical Chemistry A, Vol. 125, Issue 27 https://doi.org/10.1021/acs.jpca.1c01960	journal	June 2021
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
Reactive Force Field Study of Li/C Systems for Electrical Energy Storage Raju, Muralikrishna; Ganesh, P.; Kent, Paul R. C. Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/ct501027v	journal	April 2015
Computational Studies of Solubilities of LiO ₂ and Li ₂ O ₂ in Aprotic Solvents Cheng, Lei; Redfern, Paul; Lau, Kah Chun Journal of The Electrochemical Society, Vol. 164, Issue 11 https://doi.org/10.1149/2.0721711jes	journal	January 2017
Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries Kamath, Ganesh; Narayanan, Badri; Sankaranarayanan, Subramanian K. R. S. Phys. Chem. Chem. Phys., Vol. 16, Issue 38 https://doi.org/10.1039/C4CP02840F	journal	January 2014
Surface Reactions of Ethylene Carbonate and Propylene Carbonate on the Li(001) Surface Brennan, Mathew D.; Breedon, Michael; Best, Adam S. Electrochimica Acta, Vol. 243 https://doi.org/10.1016/j.electacta.2017.04.163	journal	July 2017
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
Lithium Diffusion in Graphitic Carbon Persson, Kristin; Sethuraman, Vijay A.; Hardwick, Laurence J. The Journal of Physical Chemistry Letters, Vol. 1, Issue 8 https://doi.org/10.1021/jz100188d	journal	March 2010
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
Interface Structure in Li-Metal/[Pyr ₁₄ ][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations Merinov, Boris V.; Zybin, Sergey V.; Naserifar, Saber The Journal of Physical Chemistry Letters, Vol. 10, Issue 16 https://doi.org/10.1021/acs.jpclett.9b01515	journal	July 2019
Mechanism of Ion Transport in Amorphous Poly(ethylene oxide)/LiTFSI from Molecular Dynamics Simulations Borodin, Oleg; Smith, Grant D. Macromolecules, Vol. 39, Issue 4 https://doi.org/10.1021/ma052277v	journal	February 2006
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
Grain Boundary Contributions to Li-Ion Transport in the Solid Electrolyte Li ₇ La ₃ Zr ₂ O ₁₂ (LLZO) Yu, Seungho; Siegel, Donald J. Chemistry of Materials, Vol. 29, Issue 22 https://doi.org/10.1021/acs.chemmater.7b02805	journal	November 2017
Lithiation Behavior of Silicon-Rich Oxide (SiO _1/3 ): A First-Principles Study Chou, Chia-Yun; Hwang, Gyeong S. Chemistry of Materials, Vol. 25, Issue 17 https://doi.org/10.1021/cm401303n	journal	August 2013
Autonomous Discovery of Battery Electrolytes with Robotic Experimentation and Machine Learning Dave, Adarsh; Mitchell, Jared; Kandasamy, Kirthevasan Cell Reports Physical Science, Vol. 1, Issue 12 https://doi.org/10.1016/j.xcrp.2020.100264	journal	December 2020
Accurate quantum chemical energies for 133 000 organic molecules Narayanan, Badri; Redfern, Paul C.; Assary, Rajeev S. Chemical Science, Vol. 10, Issue 31 https://doi.org/10.1039/C9SC02834J	journal	January 2019
Uncharted Waters: Super-Concentrated Electrolytes Borodin, Oleg; Self, Julian; Persson, Kristin A. Joule, Vol. 4, Issue 1 https://doi.org/10.1016/j.joule.2019.12.007	journal	January 2020
Ab Initio Study of the Interface of the Solid-State Electrolyte Li ₉ N ₂ Cl ₃ with a Li-Metal Electrode Galvez-Aranda, Diego E.; Seminario, Jorge M. Journal of The Electrochemical Society, Vol. 166, Issue 10 https://doi.org/10.1149/2.0211910jes	journal	January 2019
Unusual Li-Ion Transfer Mechanism in Liquid Electrolytes: A First-Principles Study Tang, Zhen-Kun; Tse, John S.; Liu, Li-Min The Journal of Physical Chemistry Letters, Vol. 7, Issue 22 https://doi.org/10.1021/acs.jpclett.6b02351	journal	November 2016
The Role of Local Inhomogeneities on Dendrite Growth in LLZO-Based Solid Electrolytes Barai, Pallab; Ngo, Anh T.; Narayanan, Badri Journal of The Electrochemical Society, Vol. 167, Issue 10 https://doi.org/10.1149/1945-7111/ab9b08	journal	June 2020
eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations Islam, Md Mahbubul; Kolesov, Grigory; Verstraelen, Toon Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00432	journal	July 2016
Impact of Stabilizing Cations on Lithium Intercalation in Tunneled Manganese Oxide Cathodes Kempaiah, Ravindra; Chan, Henry; Srinivasan, Srilok ACS Applied Energy Materials, Vol. 4, Issue 11 https://doi.org/10.1021/acsaem.1c01598	journal	October 2021
Investigation of Delamination-Induced Performance Decay at the Cathode/LLZO Interface Barai, Pallab; Rojas, Tomas; Narayanan, Badri Chemistry of Materials, Vol. 33, Issue 14 https://doi.org/10.1021/acs.chemmater.0c04656	journal	July 2021
The Electrolyte Genome project: A big data approach in battery materials discovery Qu, Xiaohui; Jain, Anubhav; Rajput, Nav Nidhi Computational Materials Science, Vol. 103 https://doi.org/10.1016/j.commatsci.2015.02.050	journal	June 2015
Computational understanding of Li-ion batteries Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.2	journal	March 2016
Computer Simulation of Cathode Materials for Lithium Ion and Lithium Batteries: A Review Ma, Ying Energy & Environmental Materials, Vol. 1, Issue 3 https://doi.org/10.1002/eem2.12017	journal	September 2018
Tuning the electrolyte network structure to invoke quasi-solid state sulfur conversion and suppress lithium dendrite formation in Li–S batteries Pang, Quan; Shyamsunder, Abhinandan; Narayanan, Badri Nature Energy, Vol. 3, Issue 9 https://doi.org/10.1038/s41560-018-0214-0	journal	August 2018
Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies Leung, Kevin; Qi, Yue; Zavadil, Kevin R. Journal of the American Chemical Society, Vol. 133, Issue 37 https://doi.org/10.1021/ja205119g	journal	September 2011
Machine learnt bond order potential to model metal–organic (Co–C) heterostructures Narayanan, Badri; Chan, Henry; Kinaci, Alper Nanoscale, Vol. 9, Issue 46 https://doi.org/10.1039/C7NR06038F	journal	January 2017
Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics Ohwaki, Tsukuru; Ozaki, Taisuke; Okuno, Yukihiro Physical Chemistry Chemical Physics, Vol. 20, Issue 17 https://doi.org/10.1039/C7CP08569A	journal	January 2018
Dynamics of Model Ionomer Melts of Various Architectures Hall, Lisa M.; Stevens, Mark J.; Frischknecht, Amalie L. Macromolecules, Vol. 45, Issue 19 https://doi.org/10.1021/ma301308n	journal	September 2012
Mechanical properties of amorphous Li _x Si alloys: a reactive force field study Fan, Feifei; Huang, Shan; Yang, Hui Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 7 https://doi.org/10.1088/0965-0393/21/7/074002	journal	October 2013
Elucidating Interfacial Phenomena between Solid-State Electrolytes and the Sulfur-Cathode of Lithium–Sulfur Batteries Camacho-Forero, Luis E.; Balbuena, Perla B. Chemistry of Materials, Vol. 32, Issue 1 https://doi.org/10.1021/acs.chemmater.9b03880	journal	November 2019
Effect of the Hydrofluoroether Cosolvent Structure in Acetonitrile-Based Solvate Electrolytes on the Li ⁺ Solvation Structure and Li–S Battery Performance Shin, Minjeong; Wu, Heng-Liang; Narayanan, Badri ACS Applied Materials & Interfaces, Vol. 9, Issue 45 https://doi.org/10.1021/acsami.7b11566	journal	November 2017
Electrode–Electrolyte Interfaces in Lithium–Sulfur Batteries with Liquid or Inorganic Solid Electrolytes Yu, Xingwen; Manthiram, Arumugam Accounts of Chemical Research, Vol. 50, Issue 11 https://doi.org/10.1021/acs.accounts.7b00460	journal	October 2017
Application of phase-field method in rechargeable batteries Wang, Qiao; Zhang, Geng; Li, Yajie npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00445-w	journal	November 2020
Ordering Transition in Salt-Doped Diblock Copolymers Qin, Jian; de Pablo, Juan J. Macromolecules, Vol. 49, Issue 9 https://doi.org/10.1021/acs.macromol.5b02643	journal	April 2016

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25 ENERGY STORAGE
36 MATERIALS SCIENCE
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Lithium intercalation
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References (52)

Figures / Tables (4)

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