Computational Design Of Novel Electrodes For Alkali Ion Batteries

Download Computational Design Of Novel Electrodes For Alkali Ion Batteries full books in PDF, epub, and Kindle. Read online Computational Design Of Novel Electrodes For Alkali Ion Batteries ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!

Computational Design of Novel Electrodes for Alkali-ion Batteries

Author : Xingyu Guo
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (134 download)

DOWNLOAD NOW!

Book Synopsis Computational Design of Novel Electrodes for Alkali-ion Batteries by : Xingyu Guo

Download or read book Computational Design of Novel Electrodes for Alkali-ion Batteries written by Xingyu Guo and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Studies of Solid-state Alkali Conduction in Rechargeable Alkali-ion Batteries

Author :
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (958 download)

DOWNLOAD NOW!

Book Synopsis Computational Studies of Solid-state Alkali Conduction in Rechargeable Alkali-ion Batteries by :

Download or read book Computational Studies of Solid-state Alkali Conduction in Rechargeable Alkali-ion Batteries written by and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. Here, the scope of this review includes the monovalent lithium- and sodium-ion chemistries that are currently of the most commercial interest.

Designing and Diagnosing Novel Electrode Materials for Na-ion Batteries

Author : Jing Xu
Publisher :
ISBN 13 : 9781321236378
Total Pages : 149 pages
Book Rating : 4.2/5 (363 download)

DOWNLOAD NOW!

Book Synopsis Designing and Diagnosing Novel Electrode Materials for Na-ion Batteries by : Jing Xu

Download or read book Designing and Diagnosing Novel Electrode Materials for Na-ion Batteries written by Jing Xu and published by . This book was released on 2014 with total page 149 pages. Available in PDF, EPUB and Kindle. Book excerpt: Owing to outstanding energy density, Li-ion batteries have dominated the portable electronic industry for the past 20 years and they are now moving forward powering electric vehicles. In light of concerns over limited lithium reserve and rising lithium costs in the future, Na-ion batteries have re-emerged as potential alternatives for large scale energy storage. On the other hand, though both sodium and lithium are alkali metals sharing many chemical similarities, research on Na-ion batteries is still facing many challenges due to the larger size and unique bonding characteristics of Na ions. In this thesis, a series of sodium transition metal oxides are investigated as cathode materials for Na-ion batteries. P2 - Na2/3[Ni1/3Mn2/3]O2 is firstly studied with a combination of first principles calculation and experiment, and battery performance is improved by excluding the phase transformation region. Li substituted compound, P2-Na0.8[Li0.12Ni0.22Mn0.66]O2, is then explored. Its crystal / electronic structure evolution upon cycling is tracked by combing in situ synchrotron X-ray diffraction, ex situ X-ray absorption spectroscopy and solid state NMR. It is revealed that the presence of Li-ions in the transition metal layer allows increased amount of Na-ions to maintain the P2 structure during cycling. The design principles for the P2 type Na cathodes are devised based on this in-depth understanding and an optimized composition is proposed. The idea of Li substitution is then transferred to O3 type cathode. The new material, O3 - Na0.78Li0.18Ni0.25Mn0.583O2, shows discharge capacity of 240 mAh/g, which is the highest capacity and highest energy density so far among cathode materials in Na-ion batteries. With significant progress on cathode materials, a comprehensive understanding of Na2Ti3O7 as anode for Na-ion batteries is discussed. The electrochemical performance is enhanced, due to increased electronic conductivity and reduced SEI formation with carbon coating. Na full cell with high operating voltage is demonstrated by taking advantage of the ultra-low voltage of Na2Ti3O7 anode. The self-relaxation for fully intercalated phase, Na4Ti3O7, is shown for the first time, which results from structural instability as suggested by first principles calculation. Ti4+ / Ti3+ is the active redox couple upon cycling based on XANES characterization. These findings unravel the underlying relation between unique properties and battery performance of Na2Ti3O7 anode, which should ultimately shed light on possible strategies for future improvement.

Computational Materials System Design

Author : Dongwon Shin
Publisher : Springer
ISBN 13 : 3319682806
Total Pages : 239 pages
Book Rating : 4.3/5 (196 download)

DOWNLOAD NOW!

Book Synopsis Computational Materials System Design by : Dongwon Shin

Download or read book Computational Materials System Design written by Dongwon Shin and published by Springer. This book was released on 2017-11-10 with total page 239 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics. The authors deliver an overview of current practical computational tools for materials design in the field. They describe ways to integrate thermodynamics and kinetics and how the two can supplement each other.

Computational Design of Batteries from Materials to Systems

Author :
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (14 download)

DOWNLOAD NOW!

Book Synopsis Computational Design of Batteries from Materials to Systems by :

Download or read book Computational Design of Batteries from Materials to Systems written by and published by . This book was released on 2017 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer models are helping to accelerate the design and validation of next generation batteries and provide valuable insights not possible through experimental testing alone. Validated 3-D physics-based models exist for predicting electrochemical performance, thermal and mechanical response of cells and packs under normal and abuse scenarios. The talk describes present efforts to make the models better suited for engineering design, including improving their computation speed, developing faster processes for model parameter identification including under aging, and predicting the performance of a proposed electrode material recipe a priori using microstructure models.

Understanding the Surface and Interface Properties of Electrode Materials in Alkali-ion Batteries

Author : Danna Qian
Publisher :
ISBN 13 : 9781321683240
Total Pages : 143 pages
Book Rating : 4.6/5 (832 download)

DOWNLOAD NOW!

Book Synopsis Understanding the Surface and Interface Properties of Electrode Materials in Alkali-ion Batteries by : Danna Qian

Download or read book Understanding the Surface and Interface Properties of Electrode Materials in Alkali-ion Batteries written by Danna Qian and published by . This book was released on 2015 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: In order to realize the commercialization of alkali-ion batteries (AIB) in electric vehicles and smart grid systems, further improvements are demanded in multiple aspects, especially the energy/power density, safety and cycle life. Due to the complexity of the system, besides each separate component, surface and interface are critical in understanding and optimizing the system. In this dissertation, systematic studies are performed on the nanosizing effect, the surface phase transformation and surface coating of Li-intercalation cathode materials by a combination of first principles and experimental studies. In the first part, the surface spin transition of LiCoO2 (LCO) was found based on first principles calculations. Different sizes of LCO were synthesized and the spin transition on the surface was confirmed by other characterization techniques. The OER/ORR activities profoundly increased at the spin-transited surfaces. The study shed lights on the electronic properties tuning in nanosizing process, which would affect functional properties. In the second part, the structural and chemical evolutions during electrochemical process of the Li-excess compound was probed by a combination of high-end characterization techniques especially STEM/EELS. A second phase generation together with oxygen vacancy formation and microstrain formation was found at the first cycle plateau region. A novel oxygen vacancy assisted transition metal migration mechanism was proposed using first principles calculations. These findings lead to an increased understanding of the performance fading mechanism of Li-excess family compounds, providing new insights in optimization their rate performances. In the third part, the surface coating of LLTO has been investigated for an improved electrochemical performance of the NCA combining computation with other electrochemical tests. The good ionic conductor LLTO increases the system's ion conductivity thus the electrochemical performance. Similar investigations have also been carried out in AlF3 coatings. These studies help the understanding of coating effect of electrode materials. In the fourth part, a detailed STEM/EELS study on the P2 type Na cathode material was carried out.

Novel Design and Synthesis of Nanostructured Electrode Materials for Advanced Lithium Ion Batteries

Author : Zhiqiang Xie
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (17 download)

DOWNLOAD NOW!

Book Synopsis Novel Design and Synthesis of Nanostructured Electrode Materials for Advanced Lithium Ion Batteries by : Zhiqiang Xie

Download or read book Novel Design and Synthesis of Nanostructured Electrode Materials for Advanced Lithium Ion Batteries written by Zhiqiang Xie and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Lithium-ion Batteries

Author :
Publisher :
ISBN 13 : 9783030168001
Total Pages : 247 pages
Book Rating : 4.1/5 (68 download)

DOWNLOAD NOW!

Book Synopsis Lithium-ion Batteries by :

Download or read book Lithium-ion Batteries written by and published by . This book was released on 2019 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This is the first machine-generated scientific book in chemistry published by Springer Nature. Serving as an innovative prototype defining the current status of the technology, it also provides an overview about the latest trends of lithium-ion batteries research. This book explores future ways of informing researchers and professionals. State-of-the-art computer algorithms were applied to: select relevant sources from Springer Nature publications, arrange these in a topical order, and provide succinct summaries of these articles. The result is a cross-corpora auto-summarization of current texts, organized by means of a similarity-based clustering routine in coherent chapters and sections. This book summarizes more than 150 research articles published from 2016 to 2018 and provides an informative and concise overview of recent research into anode and cathode materials as well as further aspects such as separators, polymer electrolytes, thermal behavior and modelling. With this prototype, Springer Nature has begun an innovative journey to explore the field of machine-generated content and to find answers to the manifold questions on this fascinating topic. Therefore it was intentionally decided not to manually polish or copy-edit any of the texts so as to highlight the current status and remaining boundaries of machine-generated content. Our goal is to initiate a broad discussion, together with the research community and domain experts, about the future opportunities, challenges and limitations of this technology."--Publisher's website.

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Author : Sadasivan Shankar
Publisher : Springer Nature
ISBN 13 : 3030187780
Total Pages : 1344 pages
Book Rating : 4.0/5 (31 download)

DOWNLOAD NOW!

Book Synopsis Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile by : Sadasivan Shankar

Download or read book Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile written by Sadasivan Shankar and published by Springer Nature. This book was released on 2021-01-25 with total page 1344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

Lithium-ion Batteries

Author : Perla B. Balbuena
Publisher : World Scientific
ISBN 13 : 1860943624
Total Pages : 424 pages
Book Rating : 4.8/5 (69 download)

DOWNLOAD NOW!

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.

Electrochemical Energy Storage

Author : Jean-Marie Tarascon
Publisher : John Wiley & Sons
ISBN 13 : 1118998146
Total Pages : 96 pages
Book Rating : 4.1/5 (189 download)

DOWNLOAD NOW!

Book Synopsis Electrochemical Energy Storage by : Jean-Marie Tarascon

Download or read book Electrochemical Energy Storage written by Jean-Marie Tarascon and published by John Wiley & Sons. This book was released on 2015-02-23 with total page 96 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electrochemical storage of energy has become essential in assisting the development of electrical transport and use of renewable energies. French researchers have played a key role in this domain but Asia is currently the market leader. Not wanting to see history repeat itself, France created the research network on electrochemical energy storage (RS2E) in 2011. This book discusses the launch of RS2E, its stakeholders, objectives, and integrated structure that assures a continuum between basic research, technological research and industries. Here, the authors will cover the technological advances as well as the challenges that must still be resolved in the field of electrochemical storage, taking into account sustainable development and the limited time available to us.

Scientific and Technical Aerospace Reports

Author :
Publisher :
ISBN 13 :
Total Pages : 702 pages
Book Rating : 4.:/5 (31 download)

DOWNLOAD NOW!

Book Synopsis Scientific and Technical Aerospace Reports by :

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Electrodes for Li-ion Batteries

Author : Laure Monconduit
Publisher : John Wiley & Sons
ISBN 13 : 1848217218
Total Pages : 100 pages
Book Rating : 4.8/5 (482 download)

DOWNLOAD NOW!

Book Synopsis Electrodes for Li-ion Batteries by : Laure Monconduit

Download or read book Electrodes for Li-ion Batteries written by Laure Monconduit and published by John Wiley & Sons. This book was released on 2015-06-29 with total page 100 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electrochemical energy storage is a means to conserve electrical energy in chemical form. This form of storage benefits from the fact that these two energies share the same vector, the electron. This advantage allows us to limit the losses related to the conversion of energy from one form to another. The RS2E focuses its research on rechargeable electrochemical devices (or electrochemical storage) batteries and supercapacitors. The materials used in the electrodes are key components of lithium-ion batteries. Their nature depend battery performance in terms of mass and volume capacity, energy density, power, durability, safety, etc. This book deals with current and future positive and negative electrode materials covering aspects related to research new and better materials for future applications (related to renewable energy storage and transportation in particular), bringing light on the mechanisms of operation, aging and failure.

Na-ion Batteries

Author :
Publisher : John Wiley & Sons
ISBN 13 : 1789450136
Total Pages : 386 pages
Book Rating : 4.7/5 (894 download)

DOWNLOAD NOW!

Book Synopsis Na-ion Batteries by :

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.

Computational Thermodynamics of Materials

Author : Zi-Kui Liu
Publisher : Cambridge University Press
ISBN 13 : 0521198968
Total Pages : 261 pages
Book Rating : 4.5/5 (211 download)

DOWNLOAD NOW!

Book Synopsis Computational Thermodynamics of Materials by : Zi-Kui Liu

Download or read book Computational Thermodynamics of Materials written by Zi-Kui Liu and published by Cambridge University Press. This book was released on 2016-06-30 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.

Handbook of Reference Electrodes

Author : György Inzelt
Publisher : Springer Science & Business Media
ISBN 13 : 3642361889
Total Pages : 352 pages
Book Rating : 4.6/5 (423 download)

DOWNLOAD NOW!

Book Synopsis Handbook of Reference Electrodes by : György Inzelt

Download or read book Handbook of Reference Electrodes written by György Inzelt and published by Springer Science & Business Media. This book was released on 2013-04-16 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reference Electrodes are a crucial part of any electrochemical system, yet an up-to-date and comprehensive handbook is long overdue. Here, an experienced team of electrochemists provides an in-depth source of information and data for the proper choice and construction of reference electrodes. This includes all kinds of applications such as aqueous and non-aqueous solutions, ionic liquids, glass melts, solid electrolyte systems, and membrane electrodes. Advanced technologies such as miniaturized, conducting-polymer-based, screen-printed or disposable reference electrodes are also covered. Essential know-how is clearly presented and illustrated with almost 200 figures.

Electrolytes for Lithium and Lithium-Ion Batteries

Author : T. Richard Jow
Publisher : Springer
ISBN 13 : 1493903020
Total Pages : 488 pages
Book Rating : 4.4/5 (939 download)

DOWNLOAD NOW!

Book Synopsis Electrolytes for Lithium and Lithium-Ion Batteries by : T. Richard Jow

Download or read book Electrolytes for Lithium and Lithium-Ion Batteries written by T. Richard Jow and published by Springer. This book was released on 2014-05-06 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrolytes for Lithium and Lithium-ion Batteries provides a comprehensive overview of the scientific understanding and technological development of electrolyte materials in the last several years. This book covers key electrolytes such as LiPF6 salt in mixed-carbonate solvents with additives for the state-of-the-art Li-ion batteries as well as new electrolyte materials developed recently that lay the foundation for future advances. This book also reviews the characterization of electrolyte materials for their transport properties, structures, phase relationships, stabilities, and impurities. The book discusses in-depth the electrode-electrolyte interactions and interphasial chemistries that are key for the successful use of the electrolyte in practical devices. The Quantum Mechanical and Molecular Dynamical calculations that has proved to be so powerful in understanding and predicating behavior and properties of materials is also reviewed in this book. Electrolytes for Lithium and Lithium-ion Batteries is ideal for electrochemists, engineers, researchers interested in energy science and technology, material scientists, and physicists working on energy.