Computational Design And Characterization Of New Battery Materials

Nanostructured Materials Engineering and Characterization for Battery Applications is designed to help solve fundamental and applied problems in the field of energy storage. Broken up into four separate sections, the book begins with a discussion of the fundamental electrochemical concepts in the field of energy storage. Other sections look at battery materials engineering such as cathodes, electrolytes, separators and anodes and review various battery characterization methods and their applications. The book concludes with a review of the practical considerations and applications of batteries.This will be a valuable reference source for university professors, researchers, undergraduate and postgraduate students, as well as scientists working primarily in the field of materials science, applied chemistry, applied physics and nanotechnology. Presents practical consideration for battery usage such as LCA, recycling and green batteries Covers battery characterization techniques including electrochemical methods, microscopy, spectroscopy and X-ray methods Explores battery models and computational materials design theories

This new resource provides you with an introduction to battery design and test considerations for large-scale automotive, aerospace, and grid applications. It details the logistics of designing a professional, large, Lithium-ion battery pack, primarily for the automotive industry, but also for non-automotive applications. Topics such as thermal management for such high-energy and high-power units are covered extensively, including detailed design examples. Every aspect of battery design and analysis is presented from a hands-on perspective. The authors work extensively with engineers in the field and this book is a direct response to frequently-received queries. With the authors’ unique expertise in areas such as battery thermal evaluation and design, physics-based modeling, and life and reliability assessment and prediction, this book is sure to provide you with essential, practical information on understanding, designing, and building large format Lithium-ion battery management systems.

The alkali-ion batteries are the key to unlock the bottleneck of the renewable energy storage and pave the way for a renewable-powered future. Battery technologies for grid-scale energy storage systems requires low costs, safety, high efficiency and high sustainability. In this dissertation, we present not only in-depth understandings of the electrode working mechanism but also develop novel cathode materials for alkali-ion batteries using first principles calculations. We divide the dissertation into four project-based parts. In the first project, we performed a comprehensive study of Prussian blue and its analogues (PBAs) cathodes in aqueous sodium-ion batteries. Using density functional theory calculations, we proposed a general rule of the phase transition that dry PBAs generally undergo a phase transition from a rhombohedral Na2PR(CN)6 (where P and R are transition metals) to a tetragonal/cubic PR(CN)6 during Na extraction, which is in line with experimental observations. Using a grand potential phase diagram construction, we show that existence of lattice water and Na co-intercalation contribute to both higher energy density and better cycling stability. We also identified four new PBA compositions {Na2CoMn(CN)6, Na2NiMn(CN)6, Na2CuMn(CN)6 and Na2ZnMn(CN)6--that show great promise as cathodes for aqueous rechargeable Na-ion batteries. In the second project, we developed design rules for aqueous sodium-ion battery cathodes through a comprehensive density functional theory study of the working potential and aqueous stability of known cathode materials. These design rules were applied in a high-throughput screening of Na-ion battery cathode materials for application in aqueous electrolytes. Five promising cathode materials--NASICON-Na3Fe2(PO4)3, Na2FePO4F, Na3FeCO3PO4, alluadite-Na2Fe3(PO4)3 and Na3MnCO3PO4, were identified as hitherto unexplored aqueous sodium-ion battery cathodes, with high voltage, good capacity, high stability in aqueous environments and facile Na-ion migration. These findings pave the way the practical cathode development for large-scale energy storage systems based on aqueous Na-ion battery chemistry. Then in the third project, we constructed a large database of aqueous Na-ion battery cathodes (Na-ion Aqueous Electrode Database, or NAED) based on the developed design rules in the second project. By screening and analyze the data in the database, we identified two promising candidates, NaMn2O4 and Na2(FeVO4)3 for synthesis and experimentation in aqueous sodium-ion batteries. The final project presents a comprehensive study of Li insertion mechanism in DRX-Li3V2O5 anode in Li-ion batteries. Using a combination of first-principles calculations, cluster expansion and machine learning methods, we show that during discharge, Li ions mainly intercalate into tetrahedral sites, while the majority of Li and V ions in octahedral sites remain stable. Furthermore, its fast-charging nature is attributed to the facile diffusivity of Li ions via a correlated "octahedral-tetrahedral-octahedral" Li diffusion.

New and Future Developments in Catalysis is a package of seven books that compile the latest ideas concerning alternate and renewable energy sources and the role that catalysis plays in converting new renewable feedstock into biofuels and biochemicals. Both homogeneous and heterogeneous catalysts and catalytic processes will be discussed in a unified and comprehensive approach. There will be extensive cross-referencing within all volumes.Batteries and fuel cells are considered to be environmentally friendly devices for storage and production of electricity, and they are gaining considerable attention. The preparation of the feed for fuel cells (fuel) as well as the catalysts and the various conversion processes taking place in these devices are covered in this volume, together with the catalytic processes for hydrogen generation and storage. An economic analysis of the various processes is also part of this volume and enables an informed choice of the most suitable process. Offers in-depth coverage of all catalytic topics of current interest and outlines future challenges and research areas A clear and visual description of all parameters and conditions, enabling the reader to draw conclusions for a particular case Outlines the catalytic processes applicable to energy generation and design of green processes

The ongoing research to improve the performance of Lithium-ion batteries has required the study of increasingly complex physical and chemical phenomena. In this context, the use of computational tools to quantitatively assess these phenomena has proven crucial for advancing the Lithium-ion battery technology. However, recent areas of research, ranging from studying the di↵diffusion of Lithium ions across solid polymer or ionic salt electrolytes, to the calculation of the voltage curve and discharge rate for complex transition metal oxide electrodes, has pushed Lithium-ion battery research beyond the framework of common computational methods, compromising the accuracy of these tools. Thus, there is an increasing need to use more accurate computational tools, or develop new ones, that could still be used in practice to design battery materials. This project presents how more accurate methods can be used to compute voltage curves for Lithium-ion cathode materials, determine the voltage stability of organic electrolyte, or predict the conductivity of di↵different electrolyte materials. The motivation for the use of higher accuracy methods is emphasized for each application by showing the limitations of commonly used methods. In particular, the achieved accuracy enables an enhanced understanding of the specific, complex physical and chemical phenomena at the heart of Lithium-ion battery limitations, which is crucial to the design of better battery materials.