Multiscale Modeling Of Lithium Metal Anode For Next Generation Battery Design

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Multiscale Modeling Of Lithium Metal Anode For Next Generation Battery Design

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Author : Zhe Liu
language : en
Publisher:
Release Date : 2019

Multiscale Modeling Of Lithium Metal Anode For Next Generation Battery Design written by Zhe Liu and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with categories.

Achieving smooth Li-plating without dendrite growth remains to be a grand challenge for developing the next-generation batteries based on Li metal anode. One of the main reasons is our inability to directly model and predict the atomistic and mesoscale mechanisms underlying the complex electroplating process involving concurrent ionic transport, redox reaction, and development of morphological instability. This dissertation presents a phase-field-based multiscale modeling framework to fundamentally understand the dendrite growth mechanism, theoretically interpret the experimental phenomena, and guide the Li metal battery design.The stability and functionality of the solid electrolyte interphase (SEI), i.e. the passivation layer between anode and electrolyte, play critical roles in maintaining a decent battery cycle life as well as calendar life. This becomes even more critical for Li metal anode, which is subjected to large volumetric and interfacial variations during Li plating and stripping. However, there is currently a lack of comprehensive understanding of Li metal/SEI interfaces and their electrochemical and mechanical properties, as well as the SEI growth mechanism at Li metal anode. In this thesis, we employed combined atomistic calculations and experimental techniques to study SEI. Using density function theory (DFT) calculations, we evaluated the interfacial energetics, density of states (DOS), and electrostatic potential profiles of two interfaces, LiF/Li and Li2CO3/Li, at Li metal anode. The calculation results suggest higher interface mechanical stability at the Li2CO3/Li interface but better electron tunneling leakage resistance at the LiF/Li interface. Experimentally, we employed an isotope-assisted time-of-flight secondary ion mass spectrometry (TOF SIMS) method to reveal a bottom-up formation mechanism of SEI growth. It is found that the topmost SEI near the electrolyte formed first and the SEI near the electrode formed later during the initial formation cycle. This growth mechanism was then correlated to the electrolyte one-electron and two-electron reduction reaction dynamics, which in turn explains the formation of two-layered organic-inorganic SEI composite structure. These results provide physical interpretation for the mesoscale phenomena and thus valuable insights for advanced electrode protective coating design.Continuum models have been widely used in attempts to understand and solve the Li dendrite growth problem at mesoscale. However, the limited availability and the accuracy of input physical parameters often limit the predictive power of existing continuum simulations. We hereby developed a multiscale model for a metal electrodeposition process based on the phase-field method and transition state theory by connecting the atomic level charge-transfer physics to the mesoscale morphological evolution. With this model, we discovered that the difference in cation de-solvation-induced exchange current is mainly responsible for the dramatic difference in dendritic Li-plating and smooth Mg-plating. This study not only reveals the physical origin of Li dendrite growth, but also provides a strategy to design dendrite-free Li-ion battery anodes guided by this multiscale model integrating the phase-field method and atomistic calculations.All-solid-state battery is a promising solution to suppress Li dendrite growth. However, recent experimental observation of mechanically-hard ceramic solid electrolytes such as LLZO indicates intergranular dendrite penetration. To understand the Li plating behavior in solid electrolytes, we further extended the multiscale phase-field model of Li dendrite growth by incorporating multiphase solid mechanics and explicit dendrite nucleation. This model helps elucidate the mechanism of major failure modes in a wide range of existing solid electrolyte systems, such as dendrite penetration, intergranular growth and isolated nucleation.

Computational Design Of Battery Materials

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Author : Dorian A. H. Hanaor
language : en
Publisher: Springer Nature
Release Date : 2024-07-04

Computational Design Of Battery Materials written by Dorian A. H. Hanaor and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-07-04 with Technology & Engineering categories.

This book presents an essential survey of the state of the art in the application of diverse computational methods to the interpretation, prediction, and design of high-performance battery materials. Rechargeable batteries have become one of the most important technologies supporting the global transition from fossil fuels to renewable energy sources. Aided by the growth of high-performance computing and machine learning technologies, computational methods are being applied to design the battery materials of the future and pave the way to a more sustainable energy economy. In this contributed collection, leading battery material researchers from across the globe share their methods, insights, and expert knowledge in the application of computational methods for battery material design and interpretation. With chapters featuring an array of computational techniques applied to model the relevant properties of cathodes, anodes, and electrolytes, this book provides the ideal starting point for any researcher looking to integrate computational tools in the development of next-generation battery materials and processes.

Handbook Of Clean Energy Systems 6 Volume Set

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Author : Jinyue Yan
language : en
Publisher: John Wiley & Sons
Release Date : 2015-06-22

Handbook Of Clean Energy Systems 6 Volume Set written by Jinyue Yan and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-06-22 with Science categories.

The Handbook of Clean Energy Systems brings together an international team of experts to present a comprehensive overview of the latest research, developments and practical applications throughout all areas of clean energy systems. Consolidating information which is currently scattered across a wide variety of literature sources, the handbook covers a broad range of topics in this interdisciplinary research field including both fossil and renewable energy systems. The development of intelligent energy systems for efficient energy processes and mitigation technologies for the reduction of environmental pollutants is explored in depth, and environmental, social and economic impacts are also addressed. Topics covered include: Volume 1 - Renewable Energy: Biomass resources and biofuel production; Bioenergy Utilization; Solar Energy; Wind Energy; Geothermal Energy; Tidal Energy. Volume 2 - Clean Energy Conversion Technologies: Steam/Vapor Power Generation; Gas Turbines Power Generation; Reciprocating Engines; Fuel Cells; Cogeneration and Polygeneration. Volume 3 - Mitigation Technologies: Carbon Capture; Negative Emissions System; Carbon Transportation; Carbon Storage; Emission Mitigation Technologies; Efficiency Improvements and Waste Management; Waste to Energy. Volume 4 - Intelligent Energy Systems: Future Electricity Markets; Diagnostic and Control of Energy Systems; New Electric Transmission Systems; Smart Grid and Modern Electrical Systems; Energy Efficiency of Municipal Energy Systems; Energy Efficiency of Industrial Energy Systems; Consumer Behaviors; Load Control and Management; Electric Car and Hybrid Car; Energy Efficiency Improvement. Volume 5 - Energy Storage: Thermal Energy Storage; Chemical Storage; Mechanical Storage; Electrochemical Storage; Integrated Storage Systems. Volume 6 - Sustainability of Energy Systems: Sustainability Indicators, Evaluation Criteria, and Reporting; Regulation and Policy; Finance and Investment; Emission Trading; Modeling and Analysis of Energy Systems; Energy vs. Development; Low Carbon Economy; Energy Efficiencies and Emission Reduction. Key features: Comprising over 3,500 pages in 6 volumes, HCES presents a comprehensive overview of the latest research, developments and practical applications throughout all areas of clean energy systems, consolidating a wealth of information which is currently scattered across a wide variety of literature sources. In addition to renewable energy systems, HCES also covers processes for the efficient and clean conversion of traditional fuels such as coal, oil and gas, energy storage systems, mitigation technologies for the reduction of environmental pollutants, and the development of intelligent energy systems. Environmental, social and economic impacts of energy systems are also addressed in depth. Published in full colour throughout. Fully indexed with cross referencing within and between all six volumes. Edited by leading researchers from academia and industry who are internationally renowned and active in their respective fields. Published in print and online. The online version is a single publication (i.e. no updates), available for one-time purchase or through annual subscription.

Green Aviation

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Author : Ramesh Agarwal
language : en
Publisher: John Wiley & Sons
Release Date : 2016-09-20

Green Aviation written by Ramesh Agarwal and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-09-20 with Technology & Engineering categories.

Green Aviation is the first authoritative overview of both engineering and operational measures to mitigate the environmental impact of aviation. It addresses the current status of measures to reduce the environmental impact of air travel. The chapters cover such items as: Engineering and technology-related subjects (aerodynamics, engines, fuels, structures, etc.), Operations (air traffic management and infrastructure) Policy and regulatory aspects regarding atmospheric and noise pollution. With contributions from leading experts, this volume is intended to be a valuable addition, and useful resource, for aerospace manufacturers and suppliers, governmental and industrial aerospace research establishments, airline and aviation industries, university engineering and science departments, and industry analysts, consultants, and researchers.

Lithium Ion Batteries

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Author : Perla B. Balbuena
language : en
Publisher: World Scientific
Release Date : 2004

Lithium Ion Batteries written by Perla B. Balbuena and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with Science categories.

This invaluable book focuses on the mechanisms of formation of a solid-electrolyte interphase (SEI) on the electrode surfaces of lithium-ion batteries. The SEI film is due to electromechanical reduction of species present in the electrolyte. It is widely recognized that the presence of the film plays an essential role in the battery performance, and its very nature can determine an extended (or shorter) life for the battery. In spite of the numerous related research efforts, details on the stability of the SEI composition and its influence on the battery capacity are still controversial. This book carefully analyzes and discusses the most recent findings and advances on this topic.

Na Ion Batteries

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Author :
language : en
Publisher: John Wiley & Sons
Release Date : 2021-05-11

Na Ion Batteries written by and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-11 with Science categories.

This book covers both the fundamental and applied aspects of advanced Na-ion batteries (NIB) which have proven to be a potential challenger to Li-ion batteries. Both the chemistry and design of positive and negative electrode materials are examined. In NIB, the electrolyte is also a crucial part of the batteries and the recent research, showing a possible alternative to classical electrolytes – with the development of ionic liquid-based electrolytes – is also explored. Cycling performance in NIB is also strongly associated with the quality of the electrode-electrolyte interface, where electrolyte degradation takes place; thus, Na-ion Batteries details the recent achievements in furthering knowledge of this interface. Finally, as the ultimate goal is commercialization of this new electrical storage technology, the last chapters are dedicated to the industrial point of view, given by two startup companies, who developed two different NIB chemistries for complementary applications and markets.

Synthesis Modelling And Characterization Of 2d Materials And Their Heterostructures

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Author : Eui-Hyeok Yang
language : en
Publisher: Elsevier
Release Date : 2020-06-19

Synthesis Modelling And Characterization Of 2d Materials And Their Heterostructures written by Eui-Hyeok Yang and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-06-19 with Technology & Engineering categories.

Synthesis, Modelling and Characterization of 2D Materials and Their Heterostructures provides a detailed discussion on the multiscale computational approach surrounding atomic, molecular and atomic-informed continuum models. In addition to a detailed theoretical description, this book provides example problems, sample code/script, and a discussion on how theoretical analysis provides insight into optimal experimental design. Furthermore, the book addresses the growth mechanism of these 2D materials, the formation of defects, and different lattice mismatch and interlayer interactions. Sections cover direct band gap, Raman scattering, extraordinary strong light matter interaction, layer dependent photoluminescence, and other physical properties.

Lithium Ion Batteries

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Author : Xianxia Yuan
language : en
Publisher: CRC Press
Release Date : 2011-12-14

Lithium Ion Batteries written by Xianxia Yuan and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-12-14 with Technology & Engineering categories.

Written by a group of top scientists and engineers in academic and industrial R&D, Lithium-Ion Batteries: Advanced Materials and Technologies gives a clear picture of the current status of these highly efficient batteries. Leading international specialists from universities, government laboratories, and the lithium-ion battery industry share their knowledge and insights on recent advances in the fundamental theories, experimental methods, and research achievements of lithium-ion battery technology. Along with coverage of state-of-the-art manufacturing processes, the book focuses on the technical progress and challenges of cathode materials, anode materials, electrolytes, and separators. It also presents numerical modeling and theoretical calculations, discusses the design of safe and powerful lithium-ion batteries, and describes approaches for enhancing the performance of next-generation lithium-ion battery technology. Due to their high energy density, high efficiency, superior rate capability, and long cycling life, lithium-ion batteries provide a solution to the increasing demands for both stationary and mobile power. With comprehensive and up-to-date information on lithium-ion battery principles, experimental research, numerical modeling, industrial manufacturing, and future prospects, this volume will help you not only select existing materials and technologies but also develop new ones to improve battery performance.

Lithium Ion Batteries Basics And Applications

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Author : Reiner Korthauer
language : en
Publisher: Springer
Release Date : 2018-08-07

Lithium Ion Batteries Basics And Applications written by Reiner Korthauer and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-08-07 with Technology & Engineering categories.

The handbook focuses on a complete outline of lithium-ion batteries. Just before starting with an exposition of the fundamentals of this system, the book gives a short explanation of the newest cell generation. The most important elements are described as negative / positive electrode materials, electrolytes, seals and separators. The battery disconnect unit and the battery management system are important parts of modern lithium-ion batteries. An economical, faultless and efficient battery production is a must today and is represented with one chapter in the handbook. Cross-cutting issues like electrical, chemical, functional safety are further topics. Last but not least standards and transportation themes are the final chapters of the handbook. The different topics of the handbook provide a good knowledge base not only for those working daily on electrochemical energy storage, but also to scientists, engineers and students concerned in modern battery systems.

Polymer Electrolyte Fuel Cells

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Author : Alejandro A. Franco
language : en
Publisher: CRC Press
Release Date : 2016-04-19

Polymer Electrolyte Fuel Cells written by Alejandro A. Franco and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.

This book focuses on the recent research progress on the fundamental understanding of the materials degradation phenomena in PEFC, for automotive applications. On a multidisciplinary basis, through contributions of internationally recognized researchers in the field, this book provides a complete critical review on crucial scientific topics related