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