Download or read book First principles Based Treatment of Charged Species Equilibria at Electrochemical Interfaces Model System of Zirconium Oxide and Titanium Oxide written by Jing Yang (Ph. D.) and published by . This book was released on 2020 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ionic defects are known to influence the magnetic, electronic and transport properties of oxide materials. Understanding defect chemistry provides guidelines for defect engineering in various applications including energy storage and conversion, corrosion, and neuromorphic computing devices. While DFT calculations have been proven as a powerful tool for modeling point defects in bulk oxide materials, challenges remain for linking atomistic results with experimentally-measurable materials properties, where impurities and complicated microstructures exist and the materials deviate from ideal bulk behavior. This thesis aims to bridge this gap on two aspects. First, we study the coupled electro-chemo-mechanical effects of ionic impurities in bulk oxide materials. Second, we develop a modeling framework for describing point defect redistribution at extended defects, including grain boundaries, oxide/oxide interfaces, and oxide/water interfaces. The first part of this thesis deals with zirconium oxide in the context of corrosion of zirconium alloys used as nuclear cladding materials in light water reactors. We provide physically-deduced diffusion coefficients for higher-level modeling as well as better mechanistic understanding of zirconium alloy corrosion by studying defect equilibria in ZrO2 passive films. A first-principles based model for predicting charged species redistribution profiles at electrochemical interfaces is established and applied to ZrO2/Cr2O3 and ZrO2/water interfaces, and ZrO2 grain boundaries. Defect redistribution at these extended defects can lead to significant changes in transport properties of oxides. The second part applies similar methodology to TiO2 as a model system for studying field-assisted sintering (FAST). FAST has been demonstrated for multiple ceramic materials as a promising sintering technique for shortening consolidation times and lowering sintering temperatures. By studying the defect chemistry of acceptor- and donor-TiO2 and designing experiments accordingly, we show that while Joule heating is the dominant effect of the applied electric field, the shrinkage rate also correlates strongly with titanium diffusivity. Through donor doping, which increases the concentrations of fast-diffusing titanium interstitials, a higher shrinkage rate is achievable. These results prove that first-principles base calculations are capable of predicting the defect chemistry of oxide materials that quantitatively agree with measured values. Such understanding of defect chemistry gives insights into practical defect engineering strategies that are broadly applicable to electrochemical applications.
Download or read book First Principles Approaches Towards Modeling the Electrochemical Interface written by Joseph Allen Gauthier and published by . This book was released on 2020 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: In light of recent global climate trends resulting primarily from anthropogenic carbon emissions, there is a growing need to transition away from our reliance on fossil fuels. Perhaps the most promising approach towards this goal is the incorporation of renewable energy resources, such as wind and solar, more heavily into our energy grid. Unfortunately, these resources are inherently intermittent in time. To eliminate fossil fuels from our energy mix, grid-scale energy storage on both the daily and seasonal time scales will therefore be necessary. Energy storage on such an immense scale can in principle be practically achieved by storing energy in the form of chemical bonds; however, in practice the efficient conversion of low energy to high energy compounds (and vice-versa) is hampered by poor catalysts, despite decades of research efforts. This thesis focuses on developments in utilizing computer simulations to search for catalyst materials that are capable of efficiently electrochemically converting chemicals for energy storage. Density functional theory (DFT) has proven to be a very useful tool in simulating catalytic processes, and has successfully led to design tools for catalyst prediction. However, the application of DFT to electrochemical reactions has long been complicated by the complexity of the electrochemical interface: rather than simulating a gas-solid interface, we must simulate an electrified liquid-solid interface. In the first part of this thesis, we examine a commonly used and criticized approximation in our simulations, namely that electron transfer from a metal surface to an adsorbing molecule occurs on a timescale much faster than the timescale of the molecular adsorption. We then turn our attention to the treatment of the solvent in our simulations of the electrochemical interface, beginning with an explicit treatment where solvent molecules are explicitly included in the simulation. Finally, we explore an implicit treatment of the electrolyte by the incorporation of a polarizable dielectric continuum. We show that while implicit treatments offer a much simpler way to compute reaction energetics, great care must be taken both when considering parameterization of the model (for, among other things, solvation energies), and in understanding the electrostatics involved in the reaction events studied. We conclude by developing a new method for simulating electrochemical reaction events, by considering a hybrid explicit-implicit approach to modeling the interface. In particular, we show the surface charge to be a better descriptor for the driving force, as opposed to the traditionally considered work function of the electrode.
Download or read book Plasma Electrolytic Oxidation PEO Coatings written by Marta Mohedano and published by MDPI. This book was released on 2021-06-02 with total page 172 pages. Available in PDF, EPUB and Kindle. Book excerpt: Plasma electrolytic oxidation (PEO), also known as micro-arc oxidation (MAO), functionalizes surfaces, improving the mechanical, thermal, and corrosion performance of metallic substrates, along with other tailored properties (e.g., biocompatibility, catalysis, antibacterial response, self-lubrication, etc.). The extensive field of applications of this technique ranges from structural components, in particular, in the transport sector, to more advanced fields, such as bioengineering. The present Special Issue covers the latest advances in PEO‐coated light alloys for structural (Al, Mg) and biomedical applications (Ti, Mg), with 10 research papers and 1 review from leading research groups around the world.
Download or read book Surface Charging and Points of Zero Charge written by Marek Kosmulski and published by CRC Press. This book was released on 2009-05-14 with total page 1094 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Most Detailed Resource Available on Points of Zero ChargeWith their work growing in complexity, chemists involved with surface phenomena-related projects have outgrown the common resources available to them on points of zero charge (PZC) of oxides. Reporting on a limited number of materials in a limited number of scenarios, these resources ofte
Download or read book Handbook of Optoelectronic Device Modeling and Simulation written by Joachim Piprek and published by CRC Press. This book was released on 2017-10-12 with total page 887 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides a comprehensive survey of fundamental concepts and methods for optoelectronic device modeling and simulation. Gives a broad overview of concepts with concise explanations illustrated by real results. Compares different levels of modeling, from simple analytical models to complex numerical models. Discusses practical methods of model validation. Includes an overview of numerical techniques.
Download or read book The Environmental Chemistry of Aluminum written by Garrison Sposito and published by CRC Press. This book was released on 2020-04-08 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Environmental Chemistry of Aluminum provides a comprehensive, fundamental account of the aqueous chemistry of aluminum within an environmental context. An excellent reference for environmental chemists and scientific administrators of environmental programs, this book contains material reflecting the many recent changes in this rapidly developing discipline. The first three chapters discuss the most fundamental aspects of aluminum chemistry: its quantitation in soils and natural waters, including speciation measurements, and its stable chemical forms, both as a dissolved solute and in a solid phase. These chapters emphasize both critical assessments of and definitive recommendations for laboratory methodologies and measured thermodynamic properties relating to aluminum chemistry. The next four chapters in The Environmental Chemistry of Aluminum build on this foundation to provide details of the polymeric chemistry of aluminum: its polynuclear and colloidal hydrolytic species in aqueous solution, its complexes with natural organic ligands, including humic substances, and its role as an adsorptive and adsorbent in surface reactions. These chapters are grounded in experimental results rather than conceptual modeling. The final three chapters describe the chemistry of aluminum in soils, waters, and watersheds. These chapters illustrate the problems of spatial and temporal variability, metastability, and scale that continue to make aluminum geochemistry one of the great challenges in modern environmental science.
Download or read book Comprehensive Treatise of Electrochemistry written by John Bockris and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 632 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is now time for a comprehensive treatise to look at the whole field of electrochemistry. The present treatise was conceived in 1974, and the earliest invitations to authors for contributions were made in 1975. The completion of the early volumes has been delayed by various factors. There has been no attempt to make each article emphasize the most recent situation at the expense of an overall statement of the modern view. This treatise is not a collection of articles from Recent Advances in Electrochemistry or Modern Aspects of Electrochemistry. It is an attempt at making a mature statement about the present position in the vast area of what is best looked at as a new interdisciplinary field. Texas A & M University J. O'M. Bockris University of Ottawa B. E. Conway Case Western Reserve University Ernest Yeager & M University Texas A Ralph E. White Preface to Volume 2 This volume brings together some dozen processes well known to the electro chemist and treats them according to their various degrees of importance. The production of hydrogen is one of the more important processes, particularly with respect to the prospects of a hydrogen economy. No one would doubt, however, that the most commercially important electrochemical processes at the present time are the production of aluminum and of chlorine. Each of these processes has a separate chapter devoted to it.
Download or read book Electrochemistry for Materials Science written by Walfried Plieth and published by Elsevier. This book was released on 2008-01-08 with total page 433 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces the principles of electrochemistry with a special emphasis on materials science. This book is clearly organized around the main topic areas comprising electrolytes, electrodes, development of the potential differences in combining electrolytes with electrodes, the electrochemical double layer, mass transport, and charge transfer, making the subject matter more accessible.In the second part, several important areas for materials science are described in more detail. These chapters bridge the gap between the introductory textbooks and the more specialized literature. They feature the electrodeposition of metals and alloys, electrochemistry of oxides and semiconductors, intrinsically conducting polymers, and aspects of nanotechnology with an emphasis on the codeposition of nanoparticles.This book provides a good introduction into electrochemistry for the graduate student. For the research student as well as for the advanced reader there is sufficient information on the basic problems in special chapters. The book is suitable for students and researchers in chemistry, physics, engineering, as well as materials science. - Introduction into electrochemistry- Metal and alloy electrodeposition- Oxides and semiconductors, corrosion- Intrinsically conducting polymers- Codeposition of nanoparticles, multilayers
Download or read book Electrochromic Materials and Devices written by Roger J. Mortimer and published by John Wiley & Sons. This book was released on 2015-10-26 with total page 668 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrochromic materials can change their properties under the influence of an electrical voltage or current. Different classes of materials show this behavior such as transition metal oxides, conjugated polymers, metal-coordinated complexes and organic molecules. As the color change is persistent, the electric field needs only to be applied to initiate the switching, allowing for applications such as low-energy consumption displays, light-adapting mirrors in the automobile industry and smart windows for which the amount of transmitted light and heat can be controlled. The first part of this book describes the different classes and processing techniques of electrochromic materials. The second part highlights nanostructured electrochromic materials and device fabrication, and the third part focuses on the applications such as smart windows, adaptive camouflage, biomimicry, wearable displays and fashion. The last part rounds off the book by device case studies and environmental impact issues.
Download or read book Corrosion and Surface Chemistry of Metals written by Dieter Landolt and published by EPFL Press. This book was released on 2007-05-02 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: Textbook; grad.
Download or read book Fundamentals of Electrochemical Corrosion written by Ele Eugene Stansbury and published by ASM International. This book was released on 2000-01-01 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering the essential aspects of the corrosion behavior of metals in aqueous environments, this book is designed with the flexibility needed for use in courses for upper-level undergraduate and graduate students, for concentrated courses in industry, for individual study, and as a reference book.
Download or read book High Temperature Solid Oxide Fuel Cells for the 21st Century written by Kevin Kendall and published by Elsevier. This book was released on 2015-11-21 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: High-temperature Solid Oxide Fuel Cells, Second Edition, explores the growing interest in fuel cells as a sustainable source of energy. The text brings the topic of green energy front and center, illustrating the need for new books that provide comprehensive and practical information on specific types of fuel cells and their applications. This landmark volume on solid oxide fuel cells contains contributions from experts of international repute, and provides a single source of the latest knowledge on this topic. A single source for all the latest information on solid oxide fuel cells and their applications Illustrates the need for new, more comprehensive books and study on the topic Explores the growing interest in fuel cells as viable, sustainable sources of energy
Download or read book Localized Corrosion written by Fumio Hine and published by . This book was released on 1988 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Materials for Advanced Batteries written by D. Murphy and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt: The idea of a NATO Science Committee Institute on "Materials for Advanced Batteries" was suggested to JB and DWM by Dr. A. G. Chynoweth. His idea was to bring together experts in the field over the entire spectrum of pure research to applied research in order to familiarize everyone with potentially interesting new systems and the problems involved in their development. Dr. M. C. B. Hotz and Professor M. N. Ozdas were instrumental in helping organize this meeting as a NATO Advanced Science Institute. An organlzlng committee consisting of the three of us along with W. A. Adams, U. v Alpen, J. Casey and J. Rouxel organized the program. The program consisted of plenary talks and poster papers which are included in this volume. Nearly half the time of the conference was spent in study groups. The aim of these groups was to assess the status of several key aspects of batteries and prospects for research opportunities in each. The study groups and their chairmen were: Current status and new systems J. Broadhead High temperature systems W. A. Adams Interface problems B. C. H. Steele Electrolytes U. v Alpen Electrode materials J. Rouxel These discussions are summarized in this volume. We and all the conference participants are most grateful to Professor J. Rouxel for suggesting the Aussois conference site, and to both he and Dr. M. Armand for handling local arrangements.
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.
Download or read book Chemical Thermodynamics of Selenium written by and published by Elsevier. This book was released on 2005-04-16 with total page 896 pages. Available in PDF, EPUB and Kindle. Book excerpt: In order to quantitatively predict the chemical reactions that hazardous materials may undergo in the environment, it is necessary to know the relative stabilities of the compounds and complexes that may be found under certain conditions. This type of calculations may be done using consistent chemical thermodynamic data, such as those contained in this book for inorganic compounds and complexes of selenium. * Fully detailed authoritative critical review of literature.* Integrated into a comprehensive and consistent database for waste management applications.* CD ROM version.
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.
