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First Principle Investigations Of Hydrogen Adsorption In Metal Organic Framework 5
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Book Synopsis First Principle Investigations of Hydrogen Adsorption in Metal Organic Framework-5 by : Muhammad Hafiz Hussim
Download or read book First Principle Investigations of Hydrogen Adsorption in Metal Organic Framework-5 written by Muhammad Hafiz Hussim and published by . This book was released on 2013 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis First Principles Studies of Gas Adsorption in Metal Organic Frameworks by :
Download or read book First Principles Studies of Gas Adsorption in Metal Organic Frameworks written by and published by . This book was released on 2013 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis focuses on using theoretical and computational techniques to study gas absorption in metal organic frameworks (MOFs). The ultimate goal of these studies is to establish a methodology capable of computing the gas loading behavior of MOFs with minimal empirical inputs. We are also dedicated to understanding the underlying physics of guest-framework interactions, so general guidelines can be provided to design MOFs with better gas adsorption performance. In this thesis, we will investigate two classes of MOFs, namely those with and without open metal sites. MOFs with coordinatively saturated metal centers are dominated by weak nonbonding interactions between the guest molecules and the organic ligands. Therefore, a consistent set of force field parameters will be developed for both guest molecules and frameworks based on first principles calculations. Utilizing symmetry adapted perturbation theory (SAPT), we decompose the interaction energies into distinct physical meaningful terms, which then be fit with physically motivated functional forms. We will show that the resulting first principles potential is extraordinary accurate, and is transferrable across different chemical environments. In addition, we will develop a novel algorithm which will accelerate our simulations by several orders of magnitude, thus enabling us to conduct large-scale structure screening. The aforementioned techniques will be used to investigate the cooperative synergistic effects between different types of organic ligands, an important industrial-relevant problem. In contrast to the first class of MOFs, the loading isotherms of systems with open metal centers are largely controlled by several strong binding sites, in which perturbation theory generally fails to converge. Consequently, instead of the SAPT-based techniques, we will study these systems using density functional theory (DFT) methods. We will illustrate the effect of flue gas contaminants on the metal centers, an important concern for this class of MOFs in industrial application. Finally, we will explore the physical properties of the open-metal binding sites by studying the IR spectrum of the adsorbed molecules. Though all these studies, we are able to establish a deep understanding to the MOF gas adsorption behavior, and we will illustrate the advantages of computer simulation techniques in this area.
Book Synopsis Computational Studies by : Ambrish Kumar Srivastava
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.
Book Synopsis Advances in Hydrogen Production, Storage and Distribution by : Adolfo Iulianelli
Download or read book Advances in Hydrogen Production, Storage and Distribution written by Adolfo Iulianelli and published by Elsevier. This book was released on 2014-07-16 with total page 577 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Hydrogen Production, Storage and Distribution reviews recent developments in this key component of the emerging "hydrogen economy," an energy infrastructure based on hydrogen. Since hydrogen can be produced without using fossil fuels, a move to such an economy has the potential to reduce greenhouse gas emissions and improve energy security. However, such a move also requires the advanced production, storage and usage techniques discussed in this book. Part one introduces the fundamentals of hydrogen production, storage, and distribution, including an overview of the development of the necessary infrastructure, an analysis of the potential environmental benefits, and a review of some important hydrogen production technologies in conventional, bio-based, and nuclear power plants. Part two focuses on hydrogen production from renewable resources, and includes chapters outlining the production of hydrogen through water electrolysis, photocatalysis, and bioengineered algae. Finally, part three covers hydrogen production using inorganic membrane reactors, the storage of hydrogen, fuel cell technology, and the potential of hydrogen as a fuel for transportation. Advances in Hydrogen Production, Storage and Distribution provides a detailed overview of the components and challenges of a hydrogen economy. This book is an invaluable resource for research and development professionals in the energy industry, as well as academics with an interest in this important subject. Reviews developments and research in this dynamic area Discusses the challenges of creating an infrastructure to store and distribute hydrogen Reviews the production of hydrogen using electrolysis and photo-catalytic methods
Book Synopsis Towards Hydrogen Infrastructure by : Deepshikha Jaiswal-Nagar
Download or read book Towards Hydrogen Infrastructure written by Deepshikha Jaiswal-Nagar and published by Elsevier. This book was released on 2023-08-22 with total page 506 pages. Available in PDF, EPUB and Kindle. Book excerpt: Towards Hydrogen Infrastructure: Advances and Challenges in Preparing for the Hydrogen Economy lays out the fundamental needs and processes of a potential hydrogen-based economy. This book begins by outlining the processes, theory, and technology underlying hydrogen energy, from production to storage and dissemination. Each chapter outlines the potential and the hurdles for developing each element toward a workable hydrogen infrastructure. The later parts consider the social, and environmental issues surrounding the hydrogen economy, and suggest updated governmental policies. Presenting the needs of hydrogen energy infrastructure from development to practical implementation, Provides a basic overview of hydrogen energy processes, from production and storage to transportation and use. Considers in detail the potential needs and opportunities of future hydrogen economic infrastructure, identifies necessary developments, and lays out a roadmap toward a successful transition. Presents safety and environmental considerations for the potential hydrogen economy, and proposes governmental and regulatory policies to enable effective, safe, and sustainable use.
Book Synopsis Energy, Society and the Environment by : Ali Salehabadi
Download or read book Energy, Society and the Environment written by Ali Salehabadi and published by Springer Nature. This book was released on 2020-05-21 with total page 104 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive and contemporary overview of advances in energy and energy storage technologies. Although the coverage is varied and diverse, the book also addresses unifying patterns and trends in order to enrich readers’ understanding of energy and energy storage systems, particularly hydrogen energy storage, including e.g. their morphology, porosity and material structure. Readers will also gain insights into the hydrogen storage performance landscape, based on data released by the US Department of Energy (DOE), providing a basis for understanding real-world applications. The book also discusses the superior hydrogen storage performance of solid-state materials and explores the physical and chemical properties that can potentially affect their performance.
Book Synopsis Metal-Organic Framework Materials by : Leonard R. MacGillivray
Download or read book Metal-Organic Framework Materials written by Leonard R. MacGillivray and published by John Wiley & Sons. This book was released on 2014-09-19 with total page 1210 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-Organic Frameworks (MOFs) are crystalline compounds consisting of rigid organic molecules held together and organized by metal ions or clusters. Special interests in these materials arise from the fact that many are highly porous and can be used for storage of small molecules, for example H2 or CO2. Consequently, the materials are ideal candidates for a wide range of applications including gas storage, separation technologies and catalysis. Potential applications include the storage of hydrogen for fuel-cell cars, and the removal and storage of carbon dioxide in sustainable technical processes. MOFs offer the inorganic chemist and materials scientist a wide range of new synthetic possibilities and open the doors to new and exciting basic research. Metal-Organic Frameworks Materials provides a solid basis for the understanding of MOFs and insights into new inorganic materials structures and properties. The volume also reflects progress that has been made in recent years, presenting a wide range of new applications including state-of-the art developments in the promising technology for alternative fuels. The comprehensive volume investigates structures, symmetry, supramolecular chemistry, surface engineering, recognition, properties, and reactions. The content from this book will be added online to the Encyclopedia of Inorganic and Bioinorganic Chemistry: http://www.wileyonlinelibrary.com/ref/eibc
Book Synopsis Metal-Organic Frameworks by : Jianwen Jiang
Download or read book Metal-Organic Frameworks written by Jianwen Jiang and published by CRC Press. This book was released on 2015-01-28 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-organic frameworks (MOFs) have emerged as a new family of nanoporous materials. With an enormous choice of inorganic/organic building blocks, MOFs possess a wide range of surface area, pore size, and functionality and, thus, have been considered versatile materials for many potential applications. This book presents a broad collection of rece
Book Synopsis Gas Adsorption in Metal-Organic Frameworks by : T. Grant Glover
Download or read book Gas Adsorption in Metal-Organic Frameworks written by T. Grant Glover and published by CRC Press. This book was released on 2018-09-03 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text discusses the synthesis, characterization, and application of metal-organic frameworks (MOFs) for the purpose of adsorbing gases. It provides details on the fundamentals of thermodynamics, mass transfer, and diffusion that are commonly required when evaluating MOF materials for gas separation and storage applications and includes a discussion of molecular simulation tools needed to examine gas adsorption in MOFs. Additionally, the work presents techniques that can be used to characterize MOFs after gas adsorption has occurred and provides guidance on the water stability of these materials. Lastly, applications of MOFs are considered with a discussion of how to measure the gas storage capacity of MOFs, a discussion of how to screen MOFs to for filtration applications, and a discussion of the use of MOFs to perform industrial separations, such as olefin/paraffin separations. Throughout the work, fundamental information, such as a discussion on the calculation of MOF surface area and description of adsorption phenomena in packed-beds, is balanced with a discussion of the results from research literature.
Book Synopsis Hydrogen Storage Materials by : R. G. Barnes
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
Book Synopsis An Investigation of Metal Organic Frameworks for Hydrogen Storage by : Stephen Gazard
Download or read book An Investigation of Metal Organic Frameworks for Hydrogen Storage written by Stephen Gazard and published by . This book was released on 2009 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Multifunctional Coordination Materials for Green Energy Technologies by : Ghulam Yasin
Download or read book Multifunctional Coordination Materials for Green Energy Technologies written by Ghulam Yasin and published by CRC Press. This book was released on 2024-10-16 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: As an emerging material platform, multifunctional coordination materials offer many advantages such as remarkable porosity, structural flexibility, crystallinity, and modifiable functionalities that render them highly suited to generate and store green energy. This book covers the design and fabrication approaches of multifunctional coordination materials for green energy-related technologies, including batteries, supercapacitors, solar cells, and nanogenerators. • Discusses fundamentals of multifunctional coordination materials. • Explains vital synthesis and design techniques as well as theoretical modeling. • Offers a comprehensive overview of preparation, structural and morphological properties, and applications in a wide variety of energy production, energy storage, and energy device technologies. • Assesses environmental impacts, recycling, challenges, and future perspectives. Multifunctional Coordination Materials for Green Energy Technologies is an ideal reference for advanced students and researchers working in materials engineering, including new catalyst development, battery design, and related areas.
Book Synopsis Metal-Organic Frameworks by : Hermenegildo García
Download or read book Metal-Organic Frameworks written by Hermenegildo García and published by John Wiley & Sons. This book was released on 2018-02-22 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on applications in separation, adsorption and catalysis, this handbook underlines the importance of this hot and exciting topic. It provides an excellent insight into the synthesis and modification of MOFs, their synthesis on an industrial scale, their use as CO2 and chemical warfare adsorbers, and the role of defects in catalysis. In addition, the authors treat such new aspects as biocatalysis and applications in photocatalysis and optoelectronic devices.
Book Synopsis Renewable and Clean Energy Systems Based on Advanced Nanomaterials by : Sahar Zinatloo-Ajabshir
Download or read book Renewable and Clean Energy Systems Based on Advanced Nanomaterials written by Sahar Zinatloo-Ajabshir and published by Elsevier. This book was released on 2024-07-15 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Renewable and Clean Energy Systems Based on Advanced Nanomaterials: Basis, Preparation and Applications describes the fundamental aspects of a diverse range of nanomaterials used in the fields of renewable and clean energy. Various methods of preparing several different nanomaterials for green energy systems, such as advanced nanomaterials for solar cells, mixed metal oxide-based nanomaterials for hydrogen storage, and active nanomaterials for Li ion batteries are presented along with their advantages, disadvantages, and applications. Chapters also discuss novel methods of power analysis, frequency regulation methods, practical applications of solar panels, economic efficiency of solar energy, solar physics, and much more. This is a valuable resource on the basic science, preparation methods, and practical applications of advanced nanomaterials for green energy systems. Features recent advances on nanomaterials preparation methods and their applications in photovoltaic technology Discusses sustainable strategies for producing large-scale nanomaterials, focusing on preparation techniques that are cost-effective and eco-friendly Reviews the efficiency of nanomaterials used in solar energy storage and conversion
Book Synopsis Proceedings of the 1st International Conference of New Energy by : Mahmod Bin Othman
Download or read book Proceedings of the 1st International Conference of New Energy written by Mahmod Bin Othman and published by Springer Nature. This book was released on 2023-05-20 with total page 191 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents peer-reviewed articles from the 1st International Conference on New Energy (ICNE 2022), held on 1–2 December at Sarawak in Malaysia. This book highlights the current trends/studies on fundamental of hydrogen technologies and the application of hydrogen as the new sustainable renewable energy. Topics included but not limited to are: hydrogen production, its storage and transportation, and hydrogen utilization. This book contributes in making green hydrogen competitive and ready for a scale up in the 2030s, towards the objective of reaching net zero emissions by 2050
Book Synopsis Nanomaterials for Hydrogen Storage Applications by : Fatih Şen
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
Book Synopsis Hydrogen Storage Materials by : Darren P. Broom
Download or read book Hydrogen Storage Materials written by Darren P. Broom and published by Springer Science & Business Media. This book was released on 2011-02-28 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: The problem of storing hydrogen safely and effectively is one of the major technological barriers currently preventing the widespread adoption of hydrogen as an energy carrier and the subsequent transition to a so-called hydrogen economy. Practical issues with the storage of hydrogen in both gas and liquid form appear to make reversible solid state hydrogen storage the most promising potential solution. Hydrogen Storage Materials addresses the characterisation of the hydrogen storage properties of the materials that are currently being considered for this purpose. The background to the topic is introduced, along with the various types of materials that are currently under investigation, including nanostructured interstitial and complex hydrides, and porous materials, such as metal-organic frameworks and microporous organic polymers. The main features of Hydrogen Storage Materials include: an overview of the different types of hydrogen storage materials and the properties that are of interest for their practical use; descriptions of the gas sorption measurement methods used to determine these properties, and the complementary techniques that can be used to help corroborate hydrogen uptake data; and extensive coverage of the practical considerations for accurate hydrogen sorption measurement that drive both instrument design and the development of experimental methodology. Hydrogen Storage Materials provides an up-to-date overview of the topic for experienced researchers, while including enough introductory material to serve as a useful, practical introduction for newcomers to the field.