Download or read book Exploring the Kubas Interaction in Transition Metal Hydrides for Hydrogen Storage Applications Using Computational Methods written by James Hales and published by . This book was released on 2020 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Kubas Interaction in Transition Metal Based Hydrogen Storage Materials written by Claire Victoria Jane Skipper and published by . This book was released on 2013 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Kubas Interaction in Transition Metal Based Hydrogen Storage Materials written by C. V. J. Skipper and published by . This book was released on 2013 with total page 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 Metal Hydrides written by and published by . This book was released on 1991 with total page 7 pages. Available in PDF, EPUB and Kindle. Book excerpt: We decided to investigate first the interaction of hydrogen with the 4d transition-metal series, with the first element being hcp Y. Because of the recent development of soft pseudopotentials, we chose to use the plane wave basis set to carry out the calculation. Since problems had been associated with the slow convergence in transition metals, we first tested the computational methods by studying the structural properties of Y; results were encouraging. We started the calculation of YH[sub x] with hydrogen occupying different interstitial sites.
Download or read book Metal Hydrides written by Volodymyr Yartys and published by Woodhead Publishing. This book was released on 2025-07-01 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 'Metal Hydrides: Materials and Technologies for Hydrogen-Based Energy Storage' comprehensively describes the synthesis and rich chemistry of a vast variety of the most important group of hydrogen storage materials – metal hydrides. In addition to exploring tailored properties manipulated by tuning their composition, morphology, and structure, the book also presents the most important applications of metal hydrides, including hydrogen and heat storage systems, hydrogen compression, hydrogen generation, and use as electrode materials in rechargeable batteries. An international team of renowned experts has contributed chapters covering four key areas: (a) Solid state materials for hydrogen storage with storage capacities reaching 18.5 wt. % H; (b) Hydrides with advanced tailored properties achieved by appropriate processing, nanoscaling, chemical and structural optimization, and use of catalysts; (c) In situ and operando characterisation of the mechanism and kinetics of interactions in metal–hydrogen systems; (d) Prime applications in hydrogen-based energy storage. A future outlook is presented that highlights the almost unlimited potential and possibilities offered by this exciting group of energy storage materials and their continuing development.• Covers fundamental aspects of the interactions in metal–hydrogen systems by utilizing state-of-the-art computational and experimental studies• Addresses all major groups of materials for hydrogen storage and generation – binary and ternary hydrides, deuterides and tritides, alanates, complex metal borohydrides, and materials for hydrolysis • Describes synthesis and characterization techniques that allow researchers to probe the properties of bulk, thin-film, and nanoscale hydrides• Presents various applications of metal hydrides in hydrogen-based energy systems, including hydrogen and heat storage systems, hydrogen compression, hydrogen generation by hydrolysis, and use of metal hydrides in rechargeable batteries• Highlights the potential and possibilities offered by the use of metal hydrides in energy applications
Download or read book Hydrogen Storage Materials written by R. G. Barnes and published by . This book was released on 1988 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ames Laboratory, Iowa, USA
Download or read book Metal Hydrides written by Gust Bambakidis and published by Springer. This book was released on 1981-12-31 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the last five years, the study of metal hydrides has ex panded enormously due to the potential technological importance of this class of materials in hydrogen based energy conversion schemes. The scope of this activity has been worldwide among the industrially advanced nations. There has been a consensus among researchers in both fundamental and applied areas that a more basic understanding of the properties of metal/hydrogen syster;,s is required in order to provide a rational basis for the selection of materials for specific applications. The current worldwide need for and interest in research in metal hydrides indicated the timeliness of an Advanced Study Insti tute to provide an in-depth view of the field for those active in its various aspects. The inclusion of speakers from non-NATO coun tries provided the opportunity for cross-fertilization of ideas for future research. While the emphasis of the Institute was on basic properties, there was a conscious effort to stimulate interest in the application of metal hydrides to solar/hydrogen energy conver sion schemes in land areas where solar energy has promise as a primary energy source. In addition to the lectures, several seminars were given which treated topics of special interest in greater detail.
Download or read book Theoretical and Experimental Exploration of Transition Metals as Hydrogen Storage Materials with Catalytic Dehydrogenation Activity written by Quan K. Do and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The direct conversion of readily-available methane into useful chemicals is limited due to the molecule’s symmetry and strong C-H bonds. In this thesis, the direct upgrade of methane to desirable higher hydrocarbons is sought. Presently, the most studied method for the upgrade of methane is the oxidative coupling of methane. However, this method has failed to yield an economically viable process due to poor carbon selectivities, which result from the over-oxidation of the reactive CH3 intermediate into CO and CO2. To avoid over-oxidation, the use of hydride-forming metals is explored to catalytically cleave the C-H bond, abstract hydrogen, and form C2 species in the absence of oxygen. Theoretical and experimental results show that five early transition metals can form metal hydrides and activate the C-H bond of methane. The understanding gained through this thesis builds the foundation for future work on the utilization of metal hydrides in important reactions.
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 Transition Metal Hydrides written by A. Dedieu and published by Wiley-VCH. This book was released on 1991-12-06 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: Internationally renowned authors review recent advances in the understanding of the structure and reactivity of transition metal hydrides. This up-to-date analysis of transition metal hydrides examines the recent upsurge of experimental studies devoted to transition metal hydrides in both gas phase and solution. It also explores the recent emergence of new refinements in the methodologies and techniques used to delineate reaction mechanisms in solution.
Download or read book First principles Studies of Phase Stability and the Structural and Dynamical Properties of Metal Hydrides Annual Technical Progress Report September 15 1990 May 15 1991 written by and published by . This book was released on 1991 with total page 7 pages. Available in PDF, EPUB and Kindle. Book excerpt: We decided to investigate first the interaction of hydrogen with the 4d transition-metal series, with the first element being hcp Y. Because of the recent development of soft pseudopotentials, we chose to use the plane wave basis set to carry out the calculation. Since problems had been associated with the slow convergence in transition metals, we first tested the computational methods by studying the structural properties of Y; results were encouraging. We started the calculation of YH(subscript x) with hydrogen occupying different interstitial sites.
Download or read book Thermodynamics of Metal Hydrides for Hydrogen Storage Applications Using First Principles Calculations written by Ki Chul Kim and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal hydrides are promising candidates for H2 storage, but high stability and poor kinetics are the important challenges which have to be solved for vehicular applications. Most of recent experimental reports for improving thermodynamics of metal hydrides have been focused on lowering reaction enthalpies of a metal hydride by mixing other compounds. However, finding out metal hydride mixtures satisfying favorable thermodynamics among a large number of possible metal hydride mixtures is inefficient and thus a systematic approach is required for an efficient and rigorous solution. Our approaches introduced in this thesis allow a systematic screening of promising metal hydrides or their mixtures from all possible metal hydrides and their mixtures. Our approaches basically suggest two directions for improving metal hydride thermodynamics. First, our calculations for examining the relation between the particle size of simple metal hydrides and thermodynamics of their decomposition reactions provide that the relation would depend on the total surface energy difference between a metal and its hydride form. It ultimately suggests that we will be able to screen metal hydride nanoparticles having favorable thermodynamics from all possible metal hydrides by examining the total surface differences. Second, more importantly, we suggest that our thermodynamic calculations combined with the grand canonical linear programming method and updated database efficiently and rigorously screen potential promising bulk metal hydrides and their mixtures from a large collection of possible combinations. The screened promising metal hydrides and their mixtures can release H2 via single step or multi step. Our additional free energy calculations for a few selected promising single step reactions and their metastable paths show that we can identify the most stable free energy paths for any selected reactant mixtures. In this thesis, we also demonstrate that a total free energy minimization method can predict the possible evolution of impurity other than H2 for several specified mixtures. However, it is not ready to predict reaction thermodynamics from a large number of compounds.
Download or read book Exploring Metal Hydrides Using Autoclave and Multi anvil Hydrogenations written by Kati Puhakainen and published by . This book was released on 2013 with total page 152 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal hydride materials have been intensively studied for hydrogen storage applications. In addition to potential hydrogen economy applications, metal hydrides offer a wide variety of other interesting properties. For example, hydrogen-dominant materials, which are hydrides with the highest hydrogen content for a particular metal/semimetal composition, are predicted to display high-temperature superconductivity. On the other side of the spectrum are hydrides with small amounts of hydrogen (0.1 - 1 at.%) that are investigated as viable magnetic, thermoelectric or semiconducting materials. Research of metal hydride materials is generally important to gain fundamental understanding of metal-hydrogen interactions in materials. Hydrogenation of Zintl phases, which are defined as compounds between an active metal (alkali, alkaline earth, rare earth) and a p-block metal/semimetal, were attempted by a hot sintering method utilizing an autoclave loaded with gaseous hydrogen (
Download or read book Quantum Computational Chemical Calculations to Estimate the Necessary Energy for Hydrogen Storage in the Metal Hydrides AlH3ScH3 and Al2H6 written by Mireia Garcia Vilaseca and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen storage describes the methods of storing H2 for subsequent use. Hydrogen storage is the main issue that needs to be solved before the technology can be implemented into key areas such as transport. The high energy density, good stability and reversibility of metal hydrides make them appealing as hydrogen storage materials. Metal hydrides have the potential for reversible on-board hydrogen storage and release at low temperatures and pressures. The aim of this thesis is to describe, document and carry out the previous theoretical quantum chemical calculations by density functional theory (DFT) at B3LYP level of theory with 6-311++G(3df,3pd) basis set for aluminium and hydrogen, and a SDD pseudopotential for scandium in order to; first of all, optimize the molecular structures; secondly, predict the vibrational frequencies of the optimized structures and finally estimate the energies needed to absorb and release hydrogen from both metal hydrides AlH3ScH3 and Al2H6. Our calculated results show that the hydrogen absorption energy value for the formation of AlH3ScH3 (-47,479kcal/mol) is higher than the value for the formation of Al2H6 (-33,481 kcal/mol). These were not the expected results because the energy has been increased, and thus the operation temperatures are also higher. The transition metal scandium in the hydride does not decrease the hydrogenation energy due to cation matrix that seems to be the responsible for the thermal stability.
Download or read book Introduction to Reticular Chemistry written by Omar M. Yaghi and published by John Wiley & Sons. This book was released on 2019-03-22 with total page 684 pages. Available in PDF, EPUB and Kindle. Book excerpt: A concise introduction to the chemistry and design principles behind important metal-organic frameworks and related porous materials Reticular chemistry has been applied to synthesize new classes of porous materials that are successfully used for myraid applications in areas such as gas separation, catalysis, energy, and electronics. Introduction to Reticular Chemistry gives an unique overview of the principles of the chemistry behind metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and zeolitic imidazolate frameworks (ZIFs). Written by one of the pioneers in the field, this book covers all important aspects of reticular chemistry, including design and synthesis, properties and characterization, as well as current and future applications Designed to be an accessible resource, the book is written in an easy-to-understand style. It includes an extensive bibliography, and offers figures and videos of crystal structures that are available as an electronic supplement. Introduction to Reticular Chemistry: -Describes the underlying principles and design elements for the synthesis of important metal-organic frameworks (MOFs) and related materials -Discusses both real-life and future applications in various fields, such as clean energy and water adsorption -Offers all graphic material on a companion website -Provides first-hand knowledge by Omar Yaghi, one of the pioneers in the field, and his team. Aimed at graduate students in chemistry, structural chemists, inorganic chemists, organic chemists, catalytic chemists, and others, Introduction to Reticular Chemistry is a groundbreaking book that explores the chemistry principles and applications of MOFs, COFs, and ZIFs.
Download or read book Recent Advances in Hydride Chemistry written by Maurizio Peruzzini and published by Elsevier. This book was released on 2002-01-30 with total page 577 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book has been conceived to collect the most important recent advances in all areas of hydride chemistry research, including chemical reactivity, instrumental investigation, theory, and applications in the areas of catalysis, biochemistry and materials science. Many of the chapters have been written by the plenary lecturers of the EURO-Hydrides 2000 conference, but other leading scientists in this field have also been invited to contribute. The first part of the book focuses on the chemistry and catalysis of transition metal hydrides. Another block of chapters illustrates the most recent advances in the application of instrumental techniques to the study of the properties and reactivity of hydride compounds. The final part of the book illustrates the relevance of metal-hydrogen bonds in biochemistry and materials science. All of the chapters of this book have been evaluated by independent reviewers.
Download or read book Nanomaterials for Hydrogen Storage Applications written by Fatih Şen and published by Elsevier. This book was released on 2020-09-09 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanomaterials for Hydrogen Storage Applications introduces nanomaterials and nanocomposites manufacturing and design for hydrogen storage applications. The book covers the manufacturing, design, characterization techniques and hydrogen storage applications of a range of nanomaterials. It outlines fundamental characterization techniques for nanocomposites to establish their suitability for hydrogen storage applications. Offering a sound knowledge of hydrogen storage application of nanocomposites, this book is an important resource for both materials scientists and engineers who are seeking to understand how nanomaterials can be used to create more efficient energy storage solutions. - Assesses the characterization, design, manufacture and application of different types of nanomaterials for hydrogen storage - Outlines the major challenges of using nanomaterials in hydrogen storage - Discusses how the use of nanotechnology is helping engineers create more effective hydrogen storage systems
