Download or read book Design of Two Dimensional Materials for Environmental and Energy Applications by Density Functional Theory written by 梁雄毅 and published by . This book was released on 2019 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Fundamentals and Supercapacitor Applications of 2D Materials written by Chandra Sekhar Rout and published by Elsevier. This book was released on 2021-05-10 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fundamentals and Applications of Supercapacitor 2D Materials covers different aspects of supercapacitor 2D materials, including their important properties, synthesis, and recent developments in supercapacitor applications of engineered 2D materials. In addition, theoretical investigations and various types of supercapacitors based on 2D materials such as symmetric, asymmetric, flexible, and micro-supercapacitors are covered. This book is a useful resource for research scientists, engineers, and students in the fields of supercapacitors, 2D nanomaterials, and energy storage devices. Due to their sub-nanometer thickness, 2D materials have a high packing density, which is suitable for the fabrication of highly-packed energy supplier/storage devices with enhanced energy and power density. The flexibility of 2D materials, and their good mechanical properties and high packing densities, make them suitable for the development of thin, flexible, and wearable devices. Explores recent developments and looks at the importance of 2D materials in energy storage technologies Presents both the theoretical and DFT related studies Discusses the impact on performance of various operating conditions Includes a brief overview of the applications of supercapacitors in various industries, including aerospace, defense, biomedical, environmental, energy, and automotive
Download or read book FIRST PRINCIPLES STUDIES OF GROUP IV AND GROUP V RELATED TWO DIMENSIONAL MATERIALS written by and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract : Two dimensional (2D) materials have been extensively studied due to their novel properties and technologically important applications. Especially, the discovery of graphene has stimulated an avalanche of investigations to exploit its novel properties for applications at nanoscale. In the post-silicon era, graphene has been widely regarded as the most promising building blocks for the electronic devices. However, its metallic nature together with sensitivity to the environment leads to somewhat limited scope of applications. A finite band gap in a material is known to be essential for the fabrication of devices such as transistors. Such a limitation associated with graphene has led to the exploration of 2D materials beyond graphene. My work in this thesis can be broadly classified into two parts. The first part is focused on exploring the properties of some new 2D materials that have been synthesized in experiments using first-principles calculations based on density functional theory. Specifically, the electronic properties of group IV monolayer graphyne and group V monolayer phosphorene, engineering of their properties with external strain and defects, and the oxidation and degradation of phosphorene in air are investigated. The second part is focused on computational design of new 2D materials that have not been synthesized in experiments yet. For example, the structure and stability of antimonene and carbon phosphide monolayers are studied. These theoretical investigations in the present thesis not only improve our understandings on the physics and chemistry of existing 2D materials, but also lead to the fabrication of novel 2D materials for future applications.
Download or read book Atomic and Nano Scale Materials for Advanced Energy Conversion 2 Volumes written by Zongyou Yin and published by John Wiley & Sons. This book was released on 2022-04-18 with total page 887 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic and Nano Scale Materials for Advanced Energy Conversion Discover the latest advancements in energy conversion technologies used to develop modern sustainable energy techniques In Atomic and Nano Scale Materials for Advanced Energy Conversion, expert interdisciplinary researcher Dr. Zongyou Yin delivers a comprehensive overview of nano-to-atomic scale materials science, the development of advanced electrochemical, photochemical, photoelectrochemical, and photovoltaic energy conversion strategies, and the applications for sustainable water splitting and other technologies. The book offers readers cutting-edge information of two-dimensional nano, mixed-dimensional nano, nano rare earth, clusters, and single atoms. It constructively evaluates emerging nano-to-atomic scale energy conversion technologies for academic research and development (R&D) researchers and industrial technique consultants and engineers. The author sets out a systematic analysis of recent energy-conversion science, covering topics like adaptable manufacturing of Van der Waals heterojunctions, mixed-dimensional junctions, tandem structures, and superlattices. He also discusses function-oriented engineering in polymorphic phases, photon absorption, excitons-charges conversion, non-noble plasmonics, and solid-liquid-gas interactions. Readers will also benefit from: A thorough introduction to emerging nanomaterials for energy conversion, including electrochemical, photochemical, photoelectrochemical, and photovoltaic energy conversion An exploration of clusters for energy conversion, including electrochemical, photochemical, and photoelectrochemical clusters Practical discussions of single atoms for energy conversion in electrochemical, photochemical, and photoelectrochemical energy conversion technologies A thorough analysis of future perspectives and directions in advanced energy conversion technology Perfect for materials scientists, photochemists, electrochemists, and inorganic chemists, Atomic and Nano Scale Materials for Advanced Energy Conversion is also a must-read resource for catalytic chemists interested in the intersection of advanced chemistry and physics in energy conversion technologies.
Download or read book 2D Monoelemental Materials Xenes and Related Technologies written by Zongyu Huang and published by CRC Press. This book was released on 2022-04-19 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: Monoelemental 2D materials called Xenes have a graphene-like structure, intra-layer covalent bond, and weak van der Waals forces between layers. Materials composed of different groups of elements have different structures and rich properties, making Xenes materials a potential candidate for the next generation of 2D materials. 2D Monoelemental Materials (Xenes) and Related Technologies: Beyond Graphene describes the structure, properties, and applications of Xenes by classification and section. The first section covers the structure and classification of single-element 2D materials, according to the different main groups of monoelemental materials of different components and includes the properties and applications with detailed description. The second section discusses the structure, properties, and applications of advanced 2D Xenes materials, which are composed of heterogeneous structures, produced by defects, and regulated by the field. Features include: Systematically detailed single element materials according to the main groups of the constituent elements Classification of the most effective and widely studied 2D Xenes materials Expounding upon changes in properties and improvements in applications by different regulation mechanisms Discussion of the significance of 2D single-element materials where structural characteristics are closely combined with different preparation methods and the relevant theoretical properties complement each other with practical applications Aimed at researchers and advanced students in materials science and engineering, this book offers a broad view of current knowledge in the emerging and promising field of 2D monoelemental materials.
Download or read book First principles Method Development and Design of Complex 2D Materials for Renewable Energy Applications written by Levi Carl Lentz and published by . This book was released on 2018 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modulation of a material's dimensionality enables novel physics at the atomic scale. Exploiting this effect creates opportunities to design and manufacture highly functional materials for specific engineering applications. As such, 2D materials are an exciting material group due to their unique properties compared to their 3D counterparts. Currently, research is focused on understanding how these low dimensional materials can perform as photovoltaics, catalysts, and high strength materials. The first goal of this thesis is to understand and design the properties of complex 2D materials for novel applications in renewable energy. The second goal is to develop new methods that will enable accurate and efficient investigation of the fundamental electronic structure properties of these and other complex materials. In this thesis, we study the underlying physics of an exciting class of materials broadly referred to as transition metal phosphates (TMPs). These materials are of interest for engineering applications because of their 2D properties, ease of solution processing, and ability to form 2D monolayers. Interestingly, they form crystalline materials composed of alternating layers of TMPs and organic molecules, enabling a wide range of material properties. Additionally, TMPs exist in a variety of compositions including zirconium, titanium, vanadium, zinc, tin, and a number of other metal cations. This range of cations presents an opportunity to study a rich set of properties and potential applications within the framework of TMPs. To study these materials, we employ density functional theory (DFT) computations to investigate the properties of TMPs and TMP-based heterostructures. Using DFT, we develop a framework for the understanding and control of the band gap, band alignment, and other properties within TMP-organic heterojunctions. This work enables new pathways for the realization of cheap and efficient photovoltaic materials as well as applications to broader engineering fields concerned with precise control of band energies. In performing this study, we also address several critical limitations of DFT. While DFT is highly accurate at studying many materials properties, it has significant limitations in studying time variant and excited-state properties. Further, computationally, DFT does not scale linearly with the system size, imposing significant roadblocks to study large systems. To enable the study of these complex material properties, method development represents a significant portion of this work. Artificial neural network (ANN) approaches represent an emergent method in the field of Material Science. Exploiting this trend, we develop ANN methods to reduce the computational complexity and cost of DFT simulations. By combining large datasets of relatively small DFT calculations, we develop high dimensional potentials for large-scale molecular dynamics (MD) calculations. This enables the prediction of DFT-accurate energies in large and time-variant systems for a fraction of the computational cost. Additionally, DFT relies on accurately understanding the relationship between functionals of the charge density even though the explicit form of some functionals are sometimes unknown. To address this shortcoming of DFT, we develop machine-learning methods as a novel way to learn complex functionals. Understanding this process may allow for linear speedup in DFT calculations, possibly opening enabling 'orbital-free' DFT. In concluding this thesis, we deploy our computational framework to learn both analytical potentials as well as functionals of the charge density. We use these developed methods to study a range of material properties of interest to the engineering sciences including the bandgap and mechanical properties of 2D and bulk materials. This method could enable significant advances in the computational material science field by enabling researchers to study systems not possible with classical approaches.
Download or read book Design of Two Dimensional Functional Materials and Nanodevices written by Guangzhao Wang and published by Frontiers Media SA. This book was released on 2022-07-26 with total page 146 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Defects in Two Dimensional Materials written by Rafik Addou and published by Elsevier. This book was released on 2022-02-14 with total page 434 pages. Available in PDF, EPUB and Kindle. Book excerpt: Defects in Two-Dimensional Materials addresses the fundamental physics and chemistry of defects in 2D materials and their effects on physical, electrical and optical properties. The book explores 2D materials such as graphene, hexagonal boron nitride (h-BN) and transition metal dichalcogenides (TMD). This knowledge will enable scientists and engineers to tune 2D materials properties to meet specific application requirements. The book reviews the techniques to characterize 2D material defects and compares the defects present in the various 2D materials (e.g. graphene, h-BN, TMDs, phosphorene, silicene, etc.). As two-dimensional materials research and development is a fast-growing field that could lead to many industrial applications, the primary objective of this book is to review, discuss and present opportunities in controlling defects in these materials to improve device performance in general or use the defects in a controlled way for novel applications. Presents the theory, physics and chemistry of 2D materials Catalogues defects of 2D materials and their impacts on materials properties and performance Reviews methods to characterize, control and engineer defects in 2D materials
Download or read book Layered 2D Materials and Their Allied Applications written by Inamuddin and published by John Wiley & Sons. This book was released on 2020-04-27 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ever since the discovery of graphene, two-dimensional layered materials (2DLMs) have been the central tool of the materials research community. The reason behind their importance is their superlative and unique electronic, optical, physical, chemical and mechanical properties in layered form rather than in bulk form. The 2DLMs have been applied to electronics, catalysis, energy, environment, and biomedical applications. The following topics are discussed in the book’s fifteen chapters: • The research status of the 2D metal-organic frameworks and the different techniques used to synthesize them. • 2D black phosphorus (BP) and its practical application in various fields. • Reviews the synthesis methods of MXenes and provides a detailed discussion of their structural characterization and physical, electrochemical and optical properties, as well as applications in catalysis, energy storage, environmental management, biomedicine, and gas sensing. • The carbon-based materials and their potential applications via the photocatalytic process using visible light irradiation. • 2D materials like graphene, TMDCs, few-layer phosphorene, MXene in layered form and their heterostructures. • The structure and applications of 2D perovskites. • The physical parameters of pristine layered materials, ZnO, transition metal dichalcogenides, and heterostructures of layered materials are discussed. • The coupling of graphitic carbon nitride with various metal sulfides and oxides to form efficient heterojunction for water purification. • The structural features, synthetic methods, properties, and different applications and properties of 2D zeolites. • The methods for synthesizing 2D hollow nanostructures are featured and their structural aspects and potential in medical and non-medical applications. • The characteristics and structural aspects of 2D layered double hydroxides (LDHs) and the various synthesis methods and role of LDH in non-medical applications as adsorbent, sensor, catalyst, etc. • The synthesis of graphene-based 2D layered materials synthesized by using top-down and bottom-up approaches where the main emphasis is on the hot-filament thermal chemical vapor deposition (HFTCVD) method. • The different properties of 2D h-BN and borophene and the various methods being used for the synthesis of 2D h-BN, along with their growth mechanism and transfer techniques. • The physical properties and current progress of various transition metal dichalcogenides (TMDC) based on photoactive materials for photoelectrochemical (PEC) hydrogen evolution reaction. • The state-of-the-art of 2D layered materials and associated devices, such as electronic, biosensing, optoelectronic, and energy storage applications.
Download or read book Functionalization of 2D Materials and Their Applications written by Waleed A. El-Said and published by Elsevier. This book was released on 2024-06-11 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: Functionalization of 2D Materials and Their Applications reviews the synthesis and characterization of nanopatterned 2D materials and how to modify different substrates with these materials. Each chapter emphasizes fabrication, including the fabrication of different morphologies of graphene and transition metal dichalcogenides (TMDCs), the fabrication of different composites and the surface modification of different nanopatterned graphene and TMDCs, and the effects of these nanostructures on the different properties of the modified substrates, such as the electrical, thermal and optical properties, and more. The applications of graphene and TMDCs in the enhancement of Raman spectroscopy, solar cells, fuel cells, supercapacitors, biosensors, chemical sensors, water treatment, water desalination, perovskite photodetectors, energy storage devices, environmental applications and cell-based chips are also reviewed. - Reviews the latest advances in the fabrication of 2D materials, including nanopatterned, composite, and porous 2D materials - Explores the functionalization of 2D materials, with particular attention given to the electrical, thermal, and optical properties that make these materials useful for a wide range of applications - Discusses the applications of 2D materials in energy, sensing, environmental remediation, and electronics
Download or read book Two dimensional Materials written by Pramoda Kumar Nayak and published by BoD – Books on Demand. This book was released on 2016-08-31 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are only a few discoveries and new technologies in materials science that have the potential to dramatically alter and revolutionize our material world. Discovery of two-dimensional (2D) materials, the thinnest form of materials to ever occur in nature, is one of them. After isolation of graphene from graphite in 2004, a whole other class of atomically thin materials, dominated by surface effects and showing completely unexpected and extraordinary properties, has been created. This book provides a comprehensive view and state-of-the-art knowledge about 2D materials such as graphene, hexagonal boron nitride (h-BN), transition metal dichalcogenides (TMD) and so on. It consists of 11 chapters contributed by a team of experts in this exciting field and provides latest synthesis techniques of 2D materials, characterization and their potential applications in energy conservation, electronics, optoelectronics and biotechnology.
Download or read book 2D Materials written by Craig E. Banks and published by CRC Press. This book was released on 2018-06-27 with total page 433 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most reference texts covering two-dimensional materials focus specifically on graphene, when in reality, there are a host of new two-dimensional materials poised to overtake graphene. This book provides an authoritative source of information on twodimensional materials covering a plethora of fields and subjects and outlining all two-dimensional materials in terms of their fundamental understanding, synthesis, and applications.
Download or read book Emerging Two Dimensional Materials and Applications written by Arun Kumar Singh and published by CRC Press. This book was released on 2022-11-21 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book details 2D nanomaterials and their important applications including recent developments and related scalable technologies. It covers syntheses and structures of various 2D materials, electrical transport in graphene, different properties in detail and related applications.
Download or read book Calculation and Design of Two dimensional Thermoelectric and Piezoelectric Materials written by San-Dong Guo and published by Frontiers Media SA. This book was released on 2023-08-25 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fascinating two-dimensional (2D) materials are being unconsciously applied in various fields from science to engineering, which is benefited from the glamorous physical and chemical properties of mechanics, optics, electronics, and magnetism. The representative 2D thermoelectric/piezoelectric materials can directly convert thermal/mechanical energy into electrical energy, which can resolve the energy issues and avoid further environmental deterioration. The thermoelectric or piezoelectric properties of various 2D materials, such as graphene, hexagonal boron nitride, black phosphorus, transition metal dichalcogenides (TMDs), arsenene, metal carbides and nitrides (MXenes), and so on, have been investigated in detail. Although tremendous progress has been achieved in the past few years, these properties still need to be improved for their practical application by designing new 2D materials, strain engineering, chemical functionalization, etc. In addition to this, in 2D materials, there are many other novel physical properties, such as magnetism, topology, valley, and so on. The combination of thermoelectricity/piezoelectricity with other unique properties may lead to novel device applications or scientific breakthroughs in new physics. Overall, the emergence of 2D thermoelectric and piezoelectric materials has expanded energy conversion research dramatically. By combing this new device concept with the novel 2D materials, original devices should have potential applications in energy harvesting.
Download or read book 2D Materials for Energy Applications written by Dequan Er and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Accelerated energy demands, together with unprecedented CO2 emissions, aggravate the global energy and climate change crises, endangering the sustainable development of society in a perpetuity way. The ability to find, extract, and use energy in an effective and clean way is pivotal to the energy paradigm shift, where a large percentage of global energy demand is expected to be met through sustainable energy resources. Research in materials science is contributing towards such a sustainable future by addressing bottleneck questions in energy storage and conversion, which are two main parts of energy sustainability. In particular, recently discovered two-dimensional (2D) materials exhibit extraordinary mechanical, chemical, electronic, optical, and magnetic properties that are promising to break through current material limitations in energy applications. The main goal of this thesis is to examine the possibility of using 2D materials in improving current energy applications, in particular, battery electrodes and hydrogen evolution reaction (HER) catalysts, and to elucidate the mechanisms and guiding principles in tuning 2D materials using combinatorial simulation techniques that bridge different length scales. Representative and promising 2D material systems, including graphene-like materials, MXenes, transition metal dichalcogenides (TMDs), layered covalent-organic framework (COF), and oxides are studied. To evaluate the performance of 2D materials in battery electrodes, we employ the density functional theory (DFT) simulations to investigate the adsorption of different metal ions onto 2D MXenes and 2D graphene-like materials, and hence quantify the enhanced theoretical capacities and rate-performance. Moreover, we find the origin of such improvements and summarize guiding principles in tuning 2D materials for similar applications in batteries beyond lithium. We also show that 2D TMDs are capable of improving hydrogen production efficiency. The role of defects and electronic coupling between substrate and MoS2 catalysts is investigated, followed by a study of using the Janus asymmetry as a feasible way to activate basal plane catalytic activity. Finally, we present a multiscale modeling method that bridges different length scales, and show several successful examples in applying this method in energy applications. This thesis provides new understandings of 2D materials in energy applications. Such understandings may be used to accelerate the realization of future energy plan.
Download or read book 2D Materials and Van der Waals Heterostructures written by Antonio Di Bartolomeo and published by MDPI. This book was released on 2020-06-23 with total page 170 pages. Available in PDF, EPUB and Kindle. Book excerpt: The advent of graphene and, more recently, two-dimensional materials has opened new perspectives in electronics, optoelectronics, energy harvesting, and sensing applications. This book, based on a Special Issue published in Nanomaterials – MDPI covers experimental, simulation, and theoretical research on 2D materials and their van der Waals heterojunctions. The emphasis is the physical properties and the applications of 2D materials in state-of-the-art sensors and electronic or optoelectronic devices.
Download or read book 2D Materials for Energy Harvesting and Storage Applications written by Muhammad Ikram and published by Springer Nature. This book was released on 2022-03-01 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: This authored monograph presents the state-of-the-art improvements in 2D materials, focusing on their most significant achievements, as well as recent emergence and potential applications. The book discusses synthetic protocols as well as the structural chemistry and physical properties of various 2D materials and explores their energy-related utilization. The main energy harvesting applications such as piezoelectric generators, solar cells and hydrogen evolution reactions are analyzed, while special focus is also given to the related energy storage technologies such as rechargeable batteries, supercapacitors and wearable energy storage devices. This volume sheds new light on 2D materials and their applications and will be a useful tool for graduates and academics working in the fields of materials science, materials physics and chemistry.
