Download or read book Hydrogen Storage Materials written by Süleyman Er and published by . This book was released on 2009 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 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 First principles Study of Hydrogen Storage in Metal Functionalized 4 4 paracyclophane written by and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book First principles Study of the Li Na Ca N H System written by Pattanasak Teeratchanan and published by . This book was released on 2012 with total page 37 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the goal of finding new materials as a resource for alternative energy, various classes of hydrogen storage materials have been developed. One of the possible candidates is solid-state metal amide/imide. These chemically bounded solid-state materials will release hydrogen when heated and rehydrogenate upon an increase in pressure. Therefore, this practical requirement limits the operating temperature to between -40 to 80 & deg;C and the pressure to between 1 to a few hundred bars. The main goal is to find new metal amide/imide materials within these specified thermodynamics ranges. Note that normally not only the thermodynamics but kinetics properties are also crucial. While a kinetics study would tell how fast hydrogen can be released and absorbed, this research focuses on the thermodynamics part only. First-principle calculations are useful tools for predicting new materials structures and exploring hydrogen-released reactions. Since density functional theory (DFT) can provide the accuracy as small as quantum-mechanical level, it is used to calculate properties of these amide/imide materials. Other tools used in this research include: prediction of ground-state structures of some amide/imide materials has been explored by electrostatics-based calculation (PEGS), Grand Canonical Linear Programming Method (GCLP) is used to calculate allowed hydrogen-released reactions under the specified thermodynamics range, and zero-point vibrational energy is calculated by phonons calculations. Here, all known and predicted crystal structures of materials in the Li-Na-Ca-N-H system are investigated in order to find the allowed hydrogen-released reactions.
Download or read book Complex Hydrides for Hydrogen Storage a First principles Study written by Ebrahim Hazrati and published by . This book was released on 2013 with total page 107 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The First Principles Study of Hydrogen Adsorption on Ni Decorated LiB 001 Surface Supported by the National Natural Science Foundation of China Under Grant No 60976069 the Science Innovation Training Program Under Grant No 2014107191081 and the Science Foundation of Yan an University Under Grant No YD2014 02 written by and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract : The hydrogen adsorption on the one and three Ni-decorated LiB (001) 2×2 surface is investigated by the first principles study. It is demonstrated that Ni atoms are preferentially adsorbed on the top B atom, and form a covalent bond of NiB and an ionic bond of NiLi on the surface. Four H2 molecules can adsorb on the one-Ni-decorated LiB (001) surface, and the average adsorption energy is in a range from −0.35 to −0.58 eV/H2 . The charge population analysis shows that the dipole moments on the Ni decorated surface is responsible for the polarization and adsorption of H2 . Then, we show that three Ni atoms can be decorated on the LiB (001) 2 × 2 surface, and form a Ni3 B nano cluster on the surface, which agrees with experimental results. Three Nidecorated LiB (001) can adsorb up to six H2 molecules, indicating that the Ni-decorated LiB (001) system might be a promising hydrogen storage material.
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 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 Advanced Materials and Nano Systems Theory and Experiment part 1 written by Dibya Prakash Rai and published by Bentham Science Publishers. This book was released on 2022-08-27 with total page 259 pages. Available in PDF, EPUB and Kindle. Book excerpt: The discovery of new materials and the manipulation of their exotic properties for device fabrication is crucial for advancing technology. Nanoscience, and the creation of nanomaterials have taken materials science and electronics to new heights for the benefit of mankind. Advanced Materials and Nanosystems: Theory and Experiment covers several topics of nanoscience research. The compiled chapters aim to update students, teachers, and scientists by highlighting modern developments in materials science theory and experiments. The significant role of new materials in future technology is also demonstrated. The book serves as a reference for curriculum development in technical institutions and research programs in the field of physics, chemistry and applied areas of science like materials science, chemical engineering and electronics This part covers 12 topics in these areas: 1. Carbon and boron nitride nanostructures for hydrogen storage applications 2. Nanomaterials for retinal implants 3. Materials for rechargeable battery electrodes 4. Cost-effective catalysts for ammonia production 5. The role of nanocomposites in environmental remediation 6. Optical analysis of organic and inorganic components 7. Metal-oxide nanoparticles 8. Mechanical analysis of orthopedic implants 9. Advanced materials and nanosystems for catalysis, sensing and wastewater treatment 10. Topological Nanostructures 11. Hollow nanostructures
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
Download or read book Computational Studies written by Ambrish Kumar Srivastava and published by CRC Press. This book was released on 2024-08-06 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Download or read book Hierarchical Materials for Advanced Energy Storage written by Guanglin Xia and published by Frontiers Media SA. This book was released on 2020-12-21 with total page 105 pages. Available in PDF, EPUB and Kindle. Book excerpt: This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
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 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 Hydrogen Generation Storage and Utilization written by Jin Zhong Zhang and published by John Wiley & Sons. This book was released on 2014-04-28 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: The potential use of hydrogen as a clean and renewable fuel resource has generated significant attention in recent years, especially given the rapidly increasing demand for energy sources and the dwindling availability of fossil fuels. Hydrogen is an “ideal fuel” in several ways. Its only byproduct of consumption is water; it is the most abundant element in the universe; and it is available at low cost. Hydrogen generation is possible via a number of possible chemical processes, to separate the hydrogen from its bond with atoms such as carbon, nitrogen, and oxygen. In this book, the authors provide the scientific foundations for established and innovative methods of hydrogen extraction; outline solutions for its storage; and illustrate its applications in the fields of petroleum, chemical, metallurgical, physics, and manufacturing. Addresses the three fundamental aspects of hydrogen as a fuel resource: generation, storage, and utilization Provides theoretical basis for the chemical processes required for hydrogen generation, including solar, photoelectrochemical, thermochemical, and fermentation methods Discusses storage of hydrogen based on metal hydrides, hydrocarbons, high pressure compression, and cryogenics Examines the applications of hydrogen utilization in the fields of petroleum, chemical, metallurgical, physics, and manufacturing Contains over 90 figures, including 27 color figures
Download or read book Superatoms written by Puru Jena and published by John Wiley & Sons. This book was released on 2021-11-30 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Explore the theory and applications of superatomic clusters and cluster assembled materials Superatoms: Principles, Synthesis and Applications delivers an insightful and exciting exploration of an emerging subfield in cluster science, superatomic clusters and cluster assembled materials. The book presents discussions of the fundamentals of superatom chemistry and their application in catalysis, energy, materials science, and biomedical sciences. Readers will discover the foundational significance of superatoms in science and technology and learn how they can serve as the building blocks of tailored materials, promising to usher in a new era in materials science. The book covers topics as varied as the thermal and thermoelectric properties of cluster-based materials and clusters for CO2 activation and conversion, before concluding with an incisive discussion of trends and directions likely to dominate the subject of superatoms in the coming years. Readers will also benefit from the inclusion of: A thorough introduction to the rational design of superatoms using electron-counting rules Explorations of superhalogens, endohedrally doped superatoms and assemblies, and magnetic superatoms A practical discussion of atomically precise synthesis of chemically modified superatoms A concise treatment of superatoms as the building blocks of 2D materials, as well as superatom-based ferroelectrics and cluster-based materials for energy harvesting and storage Perfect for academic researchers and industrial scientists working in cluster science, energy materials, thermoelectrics, 2D materials, and CO2 conversion, Superatoms: Principles, Synthesis and Applications will also earn a place in the libraries of interested professionals in chemistry, physics, materials science, and nanoscience.
