Download or read book First principles Study of the Hydrogen metal System written by Yan Wang and published by . This book was released on 1993 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book First principles Studies of Phase Stability and the Structural and Dynamical Properties of Hydrogen metal Systems written by and published by . This book was released on 1993 with total page 12 pages. Available in PDF, EPUB and Kindle. Book excerpt: First-principles calculations were carried for the hydrogen-yttrium system using the pseudopotential method within the local density functional approximation (LDA). We have studied the nature of hydrogen pairing in the solid solution phase ([alpha]-YH[sub x].) and identified the connection with electronic structure. The vibrational spectra, diffusion barrier, and migration path were also investigated. We have also studied the binding characteristics for different interstitial sites and the (420)-plane ordering of octahedral hydrogen in [beta]YH[sub 2+x] within the lattice gas model. Temperature-composition phase diagram was calculated by cluster variational method with the multibody interactions extracted from total energies of related ordered structures. Moreover, the discovery of Peierls distortions in YH[sub 3] explained the unusual hydrogen displacements found in neutron diffraction and the possibility of an excitonic insulating ground state was speculated. Several new improvements in the calculational techniques also been developed: Separable nonlocal pseudopotentials, scheme to calculate the full phonon spectrum, and distance dependent tight-binding parameters. The Ru(0001)-H system was also studied.

Download or read book First principles Studies of Phase Stability and the Structural and Dynamical Properties of Hydrogen metal Systems written by M. Y. Chou and published by . This book was released on 1993 with total page 16 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book First Principles Approaches to Metals Alloys and Metallic Compounds written by Richard Dronskowski and published by MDPI. This book was released on 2018-11-26 with total page 181 pages. Available in PDF, EPUB and Kindle. Book excerpt: (This book is a printed edition of the Special Issue "First-Principles Approaches to Metals, Alloys, and Metallic Compounds" that was published in Metals

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.

Download or read book First principles Investigation of Hydrogen Interaction with Metals written by Davide Di Stefano and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book First Principles Studies of Phase Stability and Reaction Dynamics in Complex Metal Hydrides written by and published by . This book was released on 2014 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Complex metal hydrides are believed to be one of the most promising materials for developing hydrogen storage systems that can operate under desirable conditions. At the same time, these are also a class of materials that exhibit intriguing properties. We have used state-of-the-art computational techniques to study the fundamental properties of these materials.

Download or read book First principles Study of Hydrogen Storage Materials written by Zhu Ma and published by . This book was released on 2008 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis, we use first-principles calculations to study the structural, electronic, and thermal properties of several complex hydrides. We investigate structural and electronic properties of Na-Li alanates. Although Na alanate can reversibly store H with Ti catalyst, its weight capacity needs to be improved. This can be accomplished by partial replacement of Na with lighter elements. We explore the structures of possible Na-Li alloy alanates, and study their phase stability. We also study the structural and thermal properties of Li/Mg/Li-Mg Amides/Imides. Current experimental results give a disordered model about the structure of Li-Mg Imide, in which the positions of Li and Mg are not specified. In addition the model gives a controversial composition stoichiometry. We try to resolve this controversy by searching for low-energy ordered phases. In the last part, we study the structural, energetic, and electronic properties of the La-Mg-Pd-H system. This quaternary system is another example of hydrogenation-induced metal-nonmetal transition without major reconstruction of metal host structure, and it is also with partial reversible H capacity. Experiment gives partially disordered H occupancy on two Wyckoff positions. Our calculation explains the structural and bonding characteristics observed in experiment.

Download or read book Hydrogen Metal Systems I written by Frederick A. Lewis and published by Trans Tech Publications Ltd. This book was released on 1996-01-01 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Handbook/Databook contains hundreds of completely updated figures and tables. The authors are among the most prominent in the field - and each is a specialist in the subject matter of his peer reviewed contribution.

Download or read book Hydrogen in Metals Application oriented properties written by G. Alefeld and published by . This book was released on 1978 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Electronic Structure and Properties of Hydrogen in Metals written by C.B. Satterthwaite and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 682 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen is the smallest impurity atom that can be implanted in a metallic host. Its small mass and strong interaction with the host electrons and nuclei are responsible for many anomalous and interesting solid state effects. In addition, hydrogen in metals gives rise to a number of technological problems such as hydrogen embrittlement, hydrogen storage, radiation hardening, first wall problems associated with nuclear fusion reactors, and degradation of the fuel cladding in fission reactors. Both the fundamental effects and applied problems have stimulated a great deal of inter est in the study of metal hydrogen systems in recent years. This is evident from a growing list of publications as well as several international conferences held in this field during the past decade. It is clear that a fundamental understanding of these problems re quires a firm knowledge of the basic interactions between hydrogen, host metal atoms, intrinsic lattice defects and electrons. This understanding is made particularly difficult by hyrogen's small mass and by the large lattice distortions that accompany the hydrogenation process. The purpose of the "International Symposium on the Electronic Structure and Properties of Hydrogen in Metals" held in Richmond, Virginia, March 4-6, 1982 was to increase our fundamental under standing of hydrogen in metals. Such knowledge is essential in solving technologically important questions. The symposium con sisted of twenty-two invited papers and seventy-two contributed poster presentations and attracted nearly 150 participants from thirteen countries. The proceedings of this symposium constitute this book.

Download or read book First Principles Modeling of Hydrogen Storage in Metal Hydride Systems written by and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The objective of this project is to complement experimental efforts of MHoCE partners by using state-of-the-art theory and modeling to study the structure, thermodynamics, and kinetics of hydrogen storage materials. Specific goals include prediction of the heats of formation and other thermodynamic properties of alloys from first principles methods, identification of new alloys that can be tested experimentally, calculation of surface and energetic properties of nanoparticles, and calculation of kinetics involved with hydrogenation and dehydrogenation processes. Discovery of new metal hydrides with enhanced properties compared with existing materials is a critical need for the Metal Hydride Center of Excellence. New materials discovery can be aided by the use of first principles (ab initio) computational modeling in two ways: (1) The properties, including mechanisms, of existing materials can be better elucidated through a combined modeling/experimental approach. (2) The thermodynamic properties of novel materials that have not been made can, in many cases, be quickly screened with ab initio methods. We have used state-of-the-art computational techniques to explore millions of possible reaction conditions consisting of different element spaces, compositions, and temperatures. We have identified potentially promising single- and multi-step reactions that can be explored experimentally.

Download or read book Computational Approaches to Energy Materials written by Richard Catlow and published by John Wiley & Sons. This book was released on 2013-04-03 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research. Topics covered include: • Introduction to computational methods and approaches • Modelling materials for energy generation applications: solar energy and nuclear energy • Modelling materials for storage applications: batteries and hydrogen • Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting • Nanostructures for energy applications This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.

Download or read book Atomic Scale Modelling of Electrochemical Systems written by Marko M. Melander and published by John Wiley & Sons. This book was released on 2021-09-09 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.

Download or read book Carbon Nanomaterials for Advanced Energy Systems written by Wen Lu and published by John Wiley & Sons. This book was released on 2015-09-28 with total page 485 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the proliferation of electronic devices, the world will need to double its energy supply by 2050. This book addresses this challenge and discusses synthesis and characterization of carbon nanomaterials for energy conversion and storage. Addresses one of the leading challenges facing society today as we steer away from dwindling supplies of fossil fuels and a rising need for electric power due to the proliferation of electronic products Promotes the use of carbon nanomaterials for energy applications Systematic coverage: synthesis, characterization, and a wide array of carbon nanomaterials are described Detailed descriptions of solar cells, electrodes, thermoelectrics, supercapacitors, and lithium-ion-based storage Discusses special architecture required for energy storage including hydrogen, methane, etc.

Download or read book Hydrogen Storage written by Jianjun Liu and published by BoD – Books on Demand. This book was released on 2012-09-05 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen, as an energy carrier, is widely regarded as a potential cost effective, renewable, and clean energy alternative to petroleum in order to mitigate energy shortage and global climate warming issues that the world is currently facing. However, storage of hydrogen is a substantial challenge, especially for applications in vehicles with fuel cells that use proton-exchange membranes (PEMs). Therefore, scientific community has started focusing their research activities on developing advanced hydrogen storage materials through nanotechnology. The book presents a wide variety of nanostructured materials used for application in hydrogen storage, covering chemical and physical storage approaches. The research topics include computational design, synthesis, processing, fabrication, characterization, properties and applications of nanomaterials in hydrogen storage systems.

Download or read book Carbon Related Materials written by Satoru Kaneko and published by Springer Nature. This book was released on 2020-10-12 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book commemorates the “Nobel Laureate Professor Suzuki Special Symposium” at the International Union of Material Research Society–International Conference on Advanced Materials (IUMRS-ICAM2017), which was held at Kyoto University, Japan, in 2017. The book begins with a foreword by Professor Akira Suzuki. Subsequently, many authors who attended the special symposium describe the latest scientific advances in the field of carbon materials and carbon nanomaterials including polymers, carbon nanocomposites, and graphene. Carbon-based materials have recently been the focus of considerable attention, given their wide range of potential applications. Fittingly, the chapters in this book cover both experimental and theoretical approaches in several categories of carbon-related materials.