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Ab Initio Modeling Of Degradation Mechanisms In Redox Flow And Solid State Batteries
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Book Synopsis Ab-Initio Modeling of Degradation Mechanisms in Redox-Flow and Solid-State Batteries by : Nadia N. Intan
Download or read book Ab-Initio Modeling of Degradation Mechanisms in Redox-Flow and Solid-State Batteries written by Nadia N. Intan and published by . This book was released on 2019 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The ever increasing energy demand calls for development of energy storage and conversion technologies that can efficiently utilize available renewable energy. In recent years, there has been an immense interest in electrochemically active materials for secondary batteries, most prominently lithium-ion batteries (LIBs) that were developed primarily for portable electronics and now being also used in electric vehicles. At the large scale, redox flow batteries (RFBs) have been attracting increasing attention as stationary energy storage systems that can be connected to an electrical grid and are capable of storing up to hundreds of megawatt-hours of energy. While prior efforts have been predominantly focused on the development of new materials with superior energy characteristics, stability and degradation of electrochemical materials under operation conditions leading to the battery capacity fading have received much less attention. One of the major contributions to the capacity loss in secondary batteries is the formation of passivation layers at the materials interfaces such as electrode/ electrolyte and membrane/electrolyte. Our current atomistic understanding of how chemical reaction dynamics at these interfaces affects capacity fading and the overall battery performance is still limited. The overarching goal of this research project is to provide a better fundamental understanding of this aspect of interfacial chemistry on the example of LIBs and RFBs. Specifically, by employing a combination of density-functional-theory (DFT) based static and molecular dynamics simulations we investigate interfacial behavior focusing on the interactions of: 1) between aqueous electrolyte species and Nafion membrane in all-vanadium RFBs leading to the membrane blockage, and 2) between organic electrolyte species and cathode materials in LIBs leading to electrolyte decomposition and transition-metal dissolution at the interface. By combining the obtained theoretical insights with recent experimental observations, we aim to fill the gap in our microscopic understanding of materials interfacial chemistry leading to detrimental effects in both LIBs and RFBs.
Book Synopsis The Science of Battery Degradation by :
Download or read book The Science of Battery Degradation written by and published by . This book was released on 2015 with total page 68 pages. Available in PDF, EPUB and Kindle. Book excerpt: This report documents work that was performed under the Laboratory Directed Research and Development project, Science of Battery Degradation. The focus of this work was on the creation of new experimental and theoretical approaches to understand atomistic mechanisms of degradation in battery electrodes that result in loss of electrical energy storage capacity. Several unique approaches were developed during the course of the project, including the invention of a technique based on ultramicrotoming to cross-section commercial scale battery electrodes, the demonstration of scanning transmission x-ray microscopy (STXM) to probe lithium transport mechanisms within Li-ion battery electrodes, the creation of in-situ liquid cells to observe electrochemical reactions in real-time using both transmission electron microscopy (TEM) and STXM, the creation of an in-situ optical cell utilizing Raman spectroscopy and the application of the cell for analyzing redox flow batteries, the invention of an approach for performing ab initio simulation of electrochemical reactions under potential control and its application for the study of electrolyte degradation, and the development of an electrochemical entropy technique combined with x-ray based structural measurements for understanding origins of battery degradation. These approaches led to a number of scientific discoveries. Using STXM we learned that lithium iron phosphate battery cathodes display unexpected behavior during lithiation wherein lithium transport is controlled by nucleation of a lithiated phase, leading to high heterogeneity in lithium content at each particle and a surprising invariance of local current density with the overall electrode charging current. We discovered using in-situ transmission electron microscopy that there is a size limit to lithiation of silicon anode particles above which particle fracture controls electrode degradation. From electrochemical entropy measurements, we discovered that entropy changes little with degradation but the origin of degradation in cathodes is kinetic in nature, i.e. lower rate cycling recovers lost capacity. Finally, our modeling of electrode-electrolyte interfaces revealed that electrolyte degradation may occur by either a single or double electron transfer process depending on thickness of the solid-electrolyte-interphase layer, and this cross-over can be modeled and predicted.
Book Synopsis Modeling and Design of All-Solid-State Batteries by : Hanmei Tang
Download or read book Modeling and Design of All-Solid-State Batteries written by Hanmei Tang and published by . This book was released on 2019 with total page 105 pages. Available in PDF, EPUB and Kindle. Book excerpt: All-solid-state batteries show its great potential for being the next-generation source of clean energy barely with safety issues. While current research progress suggests the bottleneck of commercialization of all-solid-state batteries is the high resistivity at the electrode/SE interfaces. The aim of this thesis is to demonstrate how computational efforts can help understand and tackle the interface issues. The content comprises the following three projects: the methodology development (Chapter 2), the optimization of bulk materials (Chapter 3), and combined experimental and theoretical investigation into reactive interfaces (Chapter 4 & 5). In the first project, we aimed to develop and improve the computational workflow in material science research, especially those related to the interfaces. In the first part of this project, the Nudged Elastic Band (NEB) workflow has been developed with high automation and flexibility; and in the second part, an extension to a traditional molecular dynamics workflow specifically for tracking interface reactions has been implemented. The intrinsic properties of bulk materials are important to the interfacial properties and, thus, the performance of the full-cell battery. In the second project, we illustrated a computational aided design of bulk material, the Mg-doped Na3V2(PO4)3 cathode Na3+xV2-xMgx(PO4)3/C. The third project includes chapters 4 & 5, which are interfacial investigations on Na-ion and Li-ion, respectively. In chapter 4, we have demonstrated how thermodynamic approximations based on assumptions of fast alkali diffusion and multi-species equilibrium can be used to effectively screen combinations of Na-ion electrodes, solid electrolytes and buffer oxides for electrochemical and chemical compatibility. In addition to the thermodynamic approximation, ab initio molecular dynamics simulations of the NaCoO 2 /Na 3 PS 4 interface model predict that the formation of [SO4]2- -containing compounds and Na3P are kinetically favored over the formation of [PO4]3- -containing compounds, which has been validated through XPS recently. Chapter 5 investigate the source of reactivity between the sulfide solid electrolyte Li6PS5Cl (LPSCl) and the high-voltage cathode LiNi0.85Co0.1Al0.05O2 (NCA). And both experimental and computational results demonstrated improved stability between NCA and LPSCl after incorporation of the LiNbO 3 coating.
Book Synopsis A Review of All-vanadium Redox Flow Battery Durability by : Xiao-Zi Yuan
Download or read book A Review of All-vanadium Redox Flow Battery Durability written by Xiao-Zi Yuan and published by . This book was released on 2019 with total page 40 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Polymer Electrolyte Fuel Cells by : Alejandro A. Franco
Download or read book Polymer Electrolyte Fuel Cells written by Alejandro A. Franco and published by CRC Press. This book was released on 2013-07-09 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 to PEFC materials degradation, and ensures a strong balance between experimental and theoretical analysis and preparation techniques with several practical applications for both the research and the industrial communities.
Book Synopsis The Zinc/Bromine Flow Battery by : Gobinath Pillai Rajarathnam
Download or read book The Zinc/Bromine Flow Battery written by Gobinath Pillai Rajarathnam and published by Springer. This book was released on 2016-01-11 with total page 113 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a detailed technical overview of short- and long-term materials and design challenges to zinc/bromine flow battery advancement, the need for energy storage in the electrical grid and how these may be met with the Zn/Br system. Practical interdisciplinary pathways forward are identified via cross-comparison and comprehensive review of significant findings from more than 300 published works, with clear in-depth explanations spanning initial RFB development to state-of-the-art research in related systems. Promising strategies described include the use of modern electrochemical techniques to study and optimize physical processes occurring within the system during operation, improving zinc electroplating quality during the charge phase through the strategic use of organic additives, as well as identifying suitable catalysts to optimize the bromine/bromide redox couple. The primary focus is on research and development of novel materials in the areas of electrolyte formulation and multifunctional “smart” electrode surfaces to achieve a higher degree of control over processes at the electrode–electrolyte interface. The strategies suggested in this book are also highly adaptable for use in other similar flow battery systems, while the unique cross-comparative approach makes it a useful reference and source of new ideas for both new and established researchers in the field of energy storage and battery technology.
Book Synopsis Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics by : Bruce J Berne
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Book Synopsis Atomic Layer Deposition for Semiconductors by : Cheol Seong Hwang
Download or read book Atomic Layer Deposition for Semiconductors written by Cheol Seong Hwang and published by Springer Science & Business Media. This book was released on 2013-10-18 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: Offering thorough coverage of atomic layer deposition (ALD), this book moves from basic chemistry of ALD and modeling of processes to examine ALD in memory, logic devices and machines. Reviews history, operating principles and ALD processes for each device.
Book Synopsis Lead-Acid Batteries: Science and Technology by : D. Pavlov
Download or read book Lead-Acid Batteries: Science and Technology written by D. Pavlov and published by Elsevier. This book was released on 2011-05-31 with total page 657 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lead-Acid Batteries: Science and Technology presents a comprehensive overview of the theory of the technological processes of lead-acid battery manufacture and their influence on battery performance parameters. It summarizes the current knowledge about the technology of lead-acid battery production and presents it in the form of an integral theory. This theory is supported by ample illustrative material and experimental data, thus allowing technologists and engineers to control the technological processes in battery plants and providing university lecturers with a toll for clear and in-depth presentation of the technology of lead-acid battery production in their courses. The relationship between the technological processes and the performance characteristics of the batteries is disclosed too. Disclosure of the structures of the lead and lead dioxide active masses, ensuring reversibility of the processes during charge and discharge and thus long cycle life of the battery Proposal of optimum conditions for individual technological processes which would yield appropriate structures of the lead and lead dioxide active masses Disclosure of the influence of H2SO4 concentration on battery performance parameters Discussion of the processes involved in the closed oxygen cycle in VRLAB and the thermal phenomena leading to thermal runaway (TRA) Elucidation of the relationship between technology of battery manufacture and battery capacity and cycle life performance
Book Synopsis Materials for Solid State Batteries by : B. V. R. Chowdari
Download or read book Materials for Solid State Batteries written by B. V. R. Chowdari and published by World Scientific Publishing Company. This book was released on 1986 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Solid State Ionics for Batteries by : M. Tatsumisago
Download or read book Solid State Ionics for Batteries written by M. Tatsumisago and published by Springer Science & Business Media. This book was released on 2006-04-19 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, recent progress in batteries is firstly reviewed by researchers in three leading Japanese battery companies, SONY, Matsushita and Sanyo, and then the future problems in battery development are stated. Then, recent development of solid state ionics for batteries, including lithium ion battery, metal-hydride battery, and fuel cells, are reviewed. A battery comprises essentially three components: positive electrode, negative electrode, and electrolyte. Each component is discussed for the construction of all-solid-state Batteries. Theoretical understanding of properties of battery materials by using molecular orbital calculations is also introduced.
Book Synopsis Lithium-ion Batteries by : Perla B. Balbuena
Download or read book Lithium-ion Batteries written by Perla B. Balbuena and published by World Scientific. This book was released on 2004 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Electro-Fenton Process by : Minghua Zhou
Download or read book Electro-Fenton Process written by Minghua Zhou and published by Springer. This book was released on 2017-11-25 with total page 437 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume discusses the theoretical fundamentals and potential applications of the original electro-Fenton (EF) process and its most innovative and promising versions, all of which are classified as electrochemical advanced oxidation processes. It consists of 15 chapters that review the latest advances and trends, material selection, reaction and reactor modeling and EF scale-up. It particularly focuses on the applications of EF process in the treatment of toxic and persistent organic pollutants in water and soil, showing highly efficient removal for both lab-scale and pre-pilot setups. Indeed, the EF technology is now mature enough to be brought to market, and this collection of contributions from leading experts in the field constitutes a timely milestone for scientists and engineers.
Download or read book Na-ion Batteries written by and published by John Wiley & Sons. This book was released on 2021-05-11 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Fast Ion Transport in Solids by : B. Scrosati
Download or read book Fast Ion Transport in Solids written by B. Scrosati and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main motivation for the organization of the Advanced Research Workshop in Belgirate was the promotion of discussions on the most recent issues and the future perspectives in the field of Solid State lonics. The location was chosen on purpose since Belgirate was the place were twenty years ago, also then under the sponsorship of NATO, the very first international meeting on this important and interdisciplinary field took place. That meeting was named "Fast Ion Transport in Solids" and gathered virtually everybody at that time having been active in any aspect of motion of ions in solids. The original Belgirate Meeting made for the first time visible the technological potential related to the phenomenon of the fast ionic transport in solids and, accordingly, the field was given the name "Solid State lonics". This field is now expanded to cover a wide range of technologies which includes chemical sensors for environmental and process control, electrochromic windows, mirrors and displays, fuel cells, high performance rechargeable batteries for stationary applications and electrotraction, chemotronics, semiconductor ionics, water electrolysis cells for hydrogen economy and other applications. The main idea for holding an anniversary meeting was that of discussing the most recent issues and the future perspectives of Solid State lonics just twenty years after it has started at the same location on the lake Maggiore in North Italy.
Book Synopsis Solid Oxide Fuel Cell Technology by : K Huang
Download or read book Solid Oxide Fuel Cell Technology written by K Huang and published by Elsevier. This book was released on 2009-07-30 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: High temperature solid oxide fuel cell (SOFC) technology is a promising power generation option that features high electrical efficiency and low emissions of environmentally polluting gases such as CO2, NOox and SOx. It is ideal for distributed stationary power generation applications where both high-efficiency electricity and high-quality heat are in strong demand. For the past few decades, SOFC technology has attracted intense worldwide R&D effort and, along with polymer electrolyte membrane fuel cell (PEMFC) technology, has undergone extensive commercialization development. This book presents a systematic and in-depth narrative of the technology from the perspective of fundamentals, providing comprehensive theoretical analysis and innovative characterization techniques for SOFC technology. The book initially deals with the basics and development of SOFC technology from cell materials to fundamental thermodynamics, electronic properties of solids and charged particle transport. This coverage is extended with a thorough analysis of such operational features as current flow and energy balance, and on to voltage losses and electrical efficiency. Furthermore, the book also covers the important issues of fuel cell stability and durability with chapters on performance characterization, fuel processing, and electrode poisoning. Finally, the book provides a comprehensive review for SOFC materials and fabrication techniques. A series of useful scientific appendices rounds off the book. Solid oxide fuel cell technology is a standard reference for all those researching this important field as well as those working in the power industry. Provides a comprehensive review of solid oxide fuel cells from history and design to chemistry and materials development Presents analysis of operational features including current flow, energy balance, voltage losses and electrical efficiency Explores fuel cell stability and durability with specific chapters examining performance characterization, fuel processing and electrode poisoning
Book Synopsis Advanced Oxidation Processes for Water Treatment by : Mihaela I. Stefan
Download or read book Advanced Oxidation Processes for Water Treatment written by Mihaela I. Stefan and published by IWA Publishing. This book was released on 2017-09-15 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced Oxidation Processes (AOPs) rely on the efficient generation of reactive radical species and are increasingly attractive options for water remediation from a wide variety of organic micropollutants of human health and/or environmental concern. Advanced Oxidation Processes for Water Treatment covers the key advanced oxidation processes developed for chemical contaminant destruction in polluted water sources, some of which have been implemented successfully at water treatment plants around the world. The book is structured in two sections; the first part is dedicated to the most relevant AOPs, whereas the topics covered in the second section include the photochemistry of chemical contaminants in the aquatic environment, advanced water treatment for water reuse, implementation of advanced treatment processes for drinking water production at a state-of-the art water treatment plant in Europe, advanced treatment of municipal and industrial wastewater, and green technologies for water remediation. The advanced oxidation processes discussed in the book cover the following aspects: - Process principles including the most recent scientific findings and interpretation. - Classes of compounds suitable to AOP treatment and examples of reaction mechanisms. - Chemical and photochemical degradation kinetics and modelling. - Water quality impact on process performance and practical considerations on process parameter selection criteria. - Process limitations and byproduct formation and strategies to mitigate any potential adverse effects on the treated water quality. - AOP equipment design and economics considerations. - Research studies and outcomes. - Case studies relevant to process implementation to water treatment. - Commercial applications. - Future research needs. Advanced Oxidation Processes for Water Treatment presents the most recent scientific and technological achievements in process understanding and implementation, and addresses to anyone interested in water remediation, including water industry professionals, consulting engineers, regulators, academics, students. Editor: Mihaela I. Stefan - Trojan Technologies - Canada
