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Atomic Structure Effects On Bulk And Surface Properties Of Mixed Metal Oxides From First Principles Simulations
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Book Synopsis Atomic Structure Effects on Bulk and Surface Properties of Mixed Metal Oxides from First Principles Simulations by : Beverly Brooks Hinojosa
Download or read book Atomic Structure Effects on Bulk and Surface Properties of Mixed Metal Oxides from First Principles Simulations written by Beverly Brooks Hinojosa and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: ABSTRACT: Oxides are a class of materials that play a critical role in many applications, including both electronic and catalytic. The hundreds of different oxides that vary in structure or chemical composition offer the opportunity to tune these materials for specific applications but to rationally design these oxide materials requires understanding the structure-property relationships. This dissertation presents modeling work based on density functional theory (DFT) on two oxides to understand the structure-property relationships. The predominant work of the dissertation focuses on examining the role of atomic displacements, oxygen vacancies, and cation substitutions in bismuth based pyrochlores. The second project involves the study of surface chemistry on SrTiO3 surfaces. Pyrochlores have the chemical formula A2B2O7 and the structure allows these materials to be tuned with different choices of cations on the A and B cation site. Bi-based pyrochlores have received attention over the past decade for use in capacitor and high-frequency filter applications with extensive work focused on tuning material properties through cation substitutions.
Book Synopsis Physics and Chemistry at Oxide Surfaces by : Claudine Noguera
Download or read book Physics and Chemistry at Oxide Surfaces written by Claudine Noguera and published by Cambridge University Press. This book was released on 1996-09-28 with total page 243 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first chapter of the book summarizes classical approaches, introduces the concept of ionicity, and describes the mixed iono-covalent character of the oxygen cation bond in bulk materials. The next three chapters focus on the characteristics of the atomic structure (relaxation, rumpling and reconstruction effects), the electronic structure (band width, gap width, etc.) and the excitations of clean surfaces.
Book Synopsis Oxide Surface and Bulk Atomic Structures Studied by Real Space and Reciprocal Space Probes by : Yezhou Shi
Download or read book Oxide Surface and Bulk Atomic Structures Studied by Real Space and Reciprocal Space Probes written by Yezhou Shi and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The versatile and intriguing properties of complex oxide materials make them important components of electronic, optical, electrochemical and catalytic devices and applications. However, the understanding of such materials is often constrained by our ability to characterize the oxide crystals in full details. One difficulty is to characterize the location and the fractions of transition metals with similar atomic numbers and radii in the bulk of multi-cation oxide systems whose properties are can be affected by the cation disorders. Another example is pertinent to surfaces on which important catalytic reactions take place between the oxide surfaces and the gas molecules in the surrounding environment. Many surface characterization techniques are electron based and limit their usage to unrealistic conditions (e.g. ultrahigh vacuum). Synchrotron X-ray radiation provides unique advantages for characterizing oxide materials, particularly its tunable energy and extremely large intensity. In this dissertation, I will demonstrate how we enable two diffraction techniques at the Stanford Synchrotron Radiation Lightsource to obtain important information about the bulk and surface atomic structure of materials. Specifically, in the first part, we employ the resonant diffraction to investigate the site-specific cation occupancies in the bulk A2BO4 spinel oxides. The quantification of the anti-site defect concentrations in materials such as Ga2ZnO4, Cr2MnO4, Co2NiO4, and Co2ZnO4 explains the electrical behaviors of several distinctive classes of spinels. The excellent agreement between experiment results and theoretical predictions validate doping rules in spinels. In the second part, I detail the refinement approach to model the atomic structure of oxide single crystals and thin films based on crystal truncation rods, diffuse scattering features that are sensitive to surface structures. Cerium dioxide (CeO2), an electrode material for fuel cells and electrolyzers, is grown commensurately on yttria-stabilized zirconia (YSZ) and the oxide heteroepitaxy is used as a model system for surface structural determination. The interface and surface roughness is investigated by surface X-ray diffraction at ambient pressure and at elevated temperatures. We show that the surface roughness has two components of different physical origins over different length scales. Combining other characterization performed on films of different thicknesses, we determine the growth mode transition of ceria ultrathin films induced by the large biaxial strain. We propose the dislocation formation mechanisms at the heterointerface of ceria and YSZ to explain why it is possible to grow commensurate ceria films beyond the critical thickness predicted by equilibrium theory. The model system of coherently strained ceria ultrathin films will enable us to study the interplay of strain, point defects, and the interface and their effect on transport and catalytic properties in heteroepitaxial oxide systems.
Book Synopsis Defects at Oxide Surfaces by : Jacques Jupille
Download or read book Defects at Oxide Surfaces written by Jacques Jupille and published by Springer. This book was released on 2015-02-09 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the basics and characterization of defects at oxide surfaces. It provides a state-of-the-art review of the field, containing information to the various types of surface defects, describes analytical methods to study defects, their chemical activity and the catalytic reactivity of oxides. Numerical simulations of defective structures complete the picture developed. Defects on planar surfaces form the focus of much of the book, although the investigation of powder samples also form an important part. The experimental study of planar surfaces opens the possibility of applying the large armoury of techniques that have been developed over the last half-century to study surfaces in ultra-high vacuum. This enables the acquisition of atomic level data under well-controlled conditions, providing a stringent test of theoretical methods. The latter can then be more reliably applied to systems such as nanoparticles for which accurate methods of characterization of structure and electronic properties have yet to be developed. The book gives guidance to tailor oxide surfaces by controlling the nature and concentration of defects. The importance of defects in the physics and chemistry of metal oxide surfaces is presented in this book together with the prominent role of oxides in common life. The book contains contributions from leaders in the field. It serves as a reference for experts and beginners in the field.
Book Synopsis Transition Metal Oxides by : H.H. Kung
Download or read book Transition Metal Oxides written by H.H. Kung and published by Elsevier. This book was released on 1989-04-01 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book the author presents an up-to-date summary of existing information on the structure, electronic properties, chemistry and catalytic properties of transition metal oxides.The subjects covered in the book can be divided into three sections. The first (chapters 1 to 3) covers the structural, physical, magnetic, and electronic properties of transition metal oxides. Although the emphasis is on surface properties, relevant bulk properties are also discussed. The second section (chapters 4 to 7) covers surface chemical properties. It includes topics that describe the importance of surface coordinative unsaturation in adsorption, the formation of surface acidity and the role of acidity in determining surface chemical properties, the nature and reactivities of adsorbed oxygen, and the surface chemistry in the reduction of oxides. The third section (chapters 8 to 14) is on the catalytic properties. Various catalytic reactions including decomposition, hydrogenation, isomerization, metathesis, selective oxidation, and reactions involving carbon oxides are discussed. Emphasis is placed more on reaction mechanisms and the role of catalysts than on kinetics and processes. Chapters on the preparation of oxide catalysts and on photo-assisted processes are also included. Whenever appropriate, relationships between various topics are indicated.Written for surface physicists, chemists, and catalytic engineers, the book will serve as a useful source of information for investigators and as a comprehensive overview of the subject for graduate students.
Book Synopsis The Surface Science of Metal Oxides by : Victor E. Henrich
Download or read book The Surface Science of Metal Oxides written by Victor E. Henrich and published by Cambridge University Press. This book was released on 1994 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: Publisher Description
Book Synopsis Structure-dependent Electronic Properties of Oxides from First Principles by : Yuanjun Zhou
Download or read book Structure-dependent Electronic Properties of Oxides from First Principles written by Yuanjun Zhou and published by . This book was released on 2015 with total page 110 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis contains several investigations on the structure dependent electronic properties of oxides, studied via first-principle calculations or tight-binding models. We start by reviewing the background of structure correlated properties and functionalities in transition metal oxides, followed by the introduction of the density functional theory which will be used throughout this thesis. We next consider the spin-phonon coupling effect for SrMnO3/LaMnO3 superlattice with epitaxial strain. We explain the origin of the intriguing emergence of the large spin-phonon coupling effect for tensile strain. As the study of superlattice goes on, we realize the emergent need of a systematic way to determine the ground state structure for superlattices. Thus we develop the “stacking method” to solve this problem, and test it using PbTiO3/SrTiO3 whose structure is known to be complicated. We then use the stacking method for the further study on epitaxially strained SrCrO3/SrTiO3 superlattice, and find a nonpolar-polar structural transition along with a metal-insulator transition. We conclude that the polar structure induces an orbital ordering, leading to the insulating state. We also study the interband transition effect in the epitaxially strained SrVO3, and show that the suppressed interband transitions lead to the significant transmittance for SrVO3 thin films. Finally we define the surface polarization effect for those surfaces where in-plane inversion symmetry is broken. We extend the Berry-phase theory of the bulk polarization to the case of surface polarization by formulating the problem in the hybrid Wannier representation. The surface polarization is in agree with the accumulating charge at the common edge of two facets as expected.
Book Synopsis Predicting Stability of Modified Oxide Surfaces with Functional Atomic-Layers for Nano-engineered Catalysts Through First Principles Calculations and Statistical Learning by : A S M Jonayat
Download or read book Predicting Stability of Modified Oxide Surfaces with Functional Atomic-Layers for Nano-engineered Catalysts Through First Principles Calculations and Statistical Learning written by A S M Jonayat and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Multicomponent metal oxides (MMOs) are of significant interest because of their tunable catalytic properties. They can form different structures core shell particles, coatings on substrate, or bulk mixtures. Two specific types of MMOs monolayer metal oxides and surface confined mixed metal oxides - are the focus of this work. Despite the growing interest in MMOs, our understanding of their stability to date has been limited; only a few experiments have been undertaken of such systems. To date, discovery of these systems has mainly been through empirical procedures. The large number of possible combination makes it very difficult to discover stable MMOs and systems of interest may be metastable, making experimental discovery more difficult. In this dissertation, Density Functional Theory was used along with ab initio thermodynamics to find possible descriptors of (meta)stable monolayer metal oxides and surface confined mixed oxides. A thermodynamic framework is developed to predict phase diagrams of monolayer metal oxide stability with respect to oxide particles of different sizes and pressures-temperatures. Finally, we show that statistical and Machine Learning algorithms can be useful to not only predict, but also discover underlying physical rules that dictate the stability of the monolayer coating/oxide support combinations.
Book Synopsis Structure And Properties Of Oxide Melts, The: Application Of Basic Science To Metallurgical Processing by : James M Toguri
Download or read book Structure And Properties Of Oxide Melts, The: Application Of Basic Science To Metallurgical Processing written by James M Toguri and published by World Scientific. This book was released on 1998-08-22 with total page 250 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is an extended introductory treatise on the atomic scale structure and physicochemical properties of oxide melts (mainly silicates), from both the basic science and applied engineering points of view. It provides current experimental information on the structure of oxide melts and glasses as well as a convenient outline of their various physicochemical properties, including the subject of how structural data can be correlated with their macroscopic properties.The book also includes a fundamental introduction to the beneficial utilization of waste oxides largely arising from metal production around the world. This will be very useful for people working in the fields of metallurgy and environmental science. With more than 300 references, and numerous illustrations and tables, this book is a unique and valuable source of information and guidance for specialists and nonspecialists alike.
Download or read book Metal Oxides written by J.L.G. Fierro and published by CRC Press. This book was released on 2005-08-24 with total page 808 pages. Available in PDF, EPUB and Kindle. Book excerpt: The chemistry of metals has traditionally been more understood than that of its oxides. As catalytic applications continue to grow in a variety of disciplines, Metal Oxides: Chemistry and Applications offers a timely account of transition-metal oxides (TMO), one of the most important classes of metal oxides, in the context of catalysis. The
Download or read book Oxide Surfaces written by and published by Elsevier. This book was released on 2001-05-21 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is a multi-author survey (in 15 chapters) of the current state of knowledge and recent developments in our understanding of oxide surfaces. The author list includes most of the acknowledged world experts in this field. The material covered includes fundamental theory and experimental studies of the geometrical, vibrational and electronic structure of such surfaces, but with a special emphasis on the chemical properties and associated reactivity. The main focus is on metal oxides but coverage extends from 'simple' rocksalt materials such as MgO through to complex transition metal oxides with different valencies.
Book Synopsis Oxide Materials at the Two-Dimensional Limit by : Falko P. Netzer
Download or read book Oxide Materials at the Two-Dimensional Limit written by Falko P. Netzer and published by Springer. This book was released on 2016-04-01 with total page 403 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes the current knowledge of two-dimensional oxide materials. The fundamental properties of 2-D oxide systems are explored in terms of atomic structure, electronic behavior and surface chemistry. The concept of polarity in determining the stability of 2-D oxide layers is examined, charge transfer effects in ultrathin oxide films are reviewed as well as the role of defects in 2-D oxide films. The novel structure concepts that apply in oxide systems of low dimensionality are addressed, and a chapter giving an overview of state-of-the-art theoretical methods for electronic structure determination of nanostructured oxides is included. Special emphasis is given to a balanced view from the experimental and the theoretical side. Two-dimensional materials, and 2-D oxides in particular, have outstanding behavior due to dimensionality and proximity effects. Several chapters treat prototypical model systems as illustrative examples to discuss the peculiar physical and chemical properties of 2-D oxide systems. The chapters are written by renowned experts in the field.
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 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Book Synopsis Metal Oxide Nanoparticles, 2 Volume Set by : Oliver Diwald
Download or read book Metal Oxide Nanoparticles, 2 Volume Set written by Oliver Diwald and published by John Wiley & Sons. This book was released on 2021-09-14 with total page 903 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal Oxide Nanoparticles A complete nanoparticle resource for chemists and industry professionals Metal oxide nanoparticles are integral to a wide range of natural and technological processes—from mineral transformation to electronics. Additionally, the fields of engineering, electronics, energy technology, and electronics all utilize metal oxide nanoparticle powders. Metal Oxide Nanoparticles: Formation, Functional Properties, and Interfaces presents readers with the most relevant synthesis and formulation approaches for using metal oxide nanoparticles as functional materials. It covers common processing routes and the assessment of physical and chemical particle properties through comprehensive and complementary characterization methods. This book will serve as an introduction to nanoparticle formulation, their interface chemistry and functional properties at the nanoscale. It will also act as an in-depth resource, sharing detailed information on advanced approaches to the physical, chemical, surface, and interface characterization of metal oxide nanoparticle powders and dispersions. Addresses the application of metal oxide nanoparticles and its economic impact Examines particle synthesis, including the principles of selected bottom-up strategies Explores nanoparticle formulation—a selection of processing and application routes Discusses the significance of particle surfaces and interfaces on structure formation, stability and functional materials properties Covers metal oxide nanoparticle characterization at different length scales With this valuable resource, academic researchers, industrial chemists, and PhD students can all gain insight into the synthesis, properties, and applications of metal oxide nanoparticles.
Book Synopsis Structure Processing Properties Relationships in Stoichiometric and Nonstoichiometric Oxides by : Speranta Tanasescu
Download or read book Structure Processing Properties Relationships in Stoichiometric and Nonstoichiometric Oxides written by Speranta Tanasescu and published by BoD – Books on Demand. This book was released on 2020-11-04 with total page 104 pages. Available in PDF, EPUB and Kindle. Book excerpt: The interrelation among composition, microstructure, and properties of stoichiometric and nonstoichiometric compounds is a major field of research for both scientific and technological reasons. As such, this book focuses on metal oxides, which present a large diversity of electrical, magnetic, optical, optoelectronic, thermal, electrochemical, and catalytic properties, making them suitable for a wide range of applications. By bringing together scientific contributions with special emphasis on the interrelations between materials chemistry, processing, microstructures, and properties of stoichiometric and nonstoichiometric metal oxides, this book highlights the importance of tightly integrating high-throughput experiments (including both synthesis and characterization) and efficient and robust theory for the design of advanced materials.
Book Synopsis Metal Oxide Defects by : Vijay Kumar
Download or read book Metal Oxide Defects written by Vijay Kumar and published by Elsevier. This book was released on 2022-11-19 with total page 758 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal Oxide Defects: Fundamentals, Design, Development and Applications provides a broad perspective on the development of advanced experimental techniques to study defects and their chemical activity and catalytic reactivity in various metal oxides. This book highlights advances in characterization and analytical techniques to achieve better understanding of a wide range of defects, most importantly, state-of-the-art methodologies for controlling defects. The book provides readers with pathways to apply basic principles and interpret the behavior of metal oxides. After reviewing characterization and analytical techniques, the book focuses on the relationship of defects to the properties and performance of metal oxides. Finally, there is a review of the methods to control defects and the applications of defect engineering for the design of metal oxides for applications in optoelectronics, energy, sensing, and more. This book is a key reference for materials scientists and engineers, chemists, and physicists. - Reviews advances in characterization and analytical techniques to understand the behavior of defects in metal oxide materials - Introduces defect engineering applied to the design of metal oxide materials with desirable properties - Discusses applications of defect engineering to enhance the performance of materials for a wide range of applications, with an emphasis on optoelectronics
Book Synopsis Metal Oxide Chemistry and Synthesis by : Jean-Pierre Jolivet
Download or read book Metal Oxide Chemistry and Synthesis written by Jean-Pierre Jolivet and published by John Wiley & Sons. This book was released on 2000-10-19 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: The precipitation of metal oxides from aqueous solutions creates nanoparticles with interesting solid state properties, thus building a bridge between solution chemistry and solid state chemistry. This book is the first monograph to deal with the formation of metal oxides from aqueous solutions with emphasis on the formation and physical chemistry of nanoparticles. Metal Oxide Chemistry and Synthesis: From Solution to Solid State * Provides a comprehensive introduction to the synthesis of finely divided materials * Presents the chemistry, physics and applications of these materials * Builds a bridge between classical solution chemistry and new developments in solid state chemistry * Introduces an important new area in inorganic chemistry Part I examines the mechanism of condensation of aqueous cations leading to polynuclear species or lattices, and rationalizes the behaviour of cations in precipitation phenomena by identifying pathways from soluble species to solids. The cation complex is also analysed in relation to the synthesis of some technologically interesting polymetallic oxides, e.g. ferroelectric, ferrimagnetic and supraconductor materials. Part II is devoted to the surface chemistry of oxide particles. The basic concepts relating to the reactivity of the oxide-solution interface are introduced and applied to various adsorption phenomena, such as aggregation, stability of particle size against ripening, etc. These properties are exploited for the synthesis of nanomaterials for a broad range of applictions such as ceramic powders, catalysts and nanocomposites. This will also be of interest to those wishing to understand geochemical and some biological processes. As well as being invaluable to researchers and postgraduate students of inorganic chemistry, this book will also be appreciated by solid-state chemists, materials scientists and colloid chemists with an interest in metal oxides.
