Multi Scale Atomistic Modeling For Electrocatalytic Applications

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Atomic-Scale Modelling of Electrochemical Systems

Author : Marko M. Melander
Publisher : John Wiley & Sons
ISBN 13 : 1119605636
Total Pages : 372 pages
Book Rating : 4.1/5 (196 download)

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Book Synopsis Atomic-Scale Modelling of Electrochemical Systems by : Marko M. Melander

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.

Electrocatalysis

Author : Richard C. Alkire
Publisher : John Wiley & Sons
ISBN 13 : 3527680454
Total Pages : 315 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Electrocatalysis by : Richard C. Alkire

Download or read book Electrocatalysis written by Richard C. Alkire and published by John Wiley & Sons. This book was released on 2013-12-16 with total page 315 pages. Available in PDF, EPUB and Kindle. Book excerpt: Catalysts speed up a chemical reaction or allow for reactions to take place that would not otherwise occur. The chemical nature of a catalyst and its structure are crucial for interactions with reaction intermediates. An electrocatalyst is used in an electrochemical reaction, for example in a fuel cell to produce electricity. In this case, reaction rates are also dependent on the electrode potential and the structure of the electrical double-layer. This work provides a valuable overview of this rapidly developing field by focusing on the aspects that drive the research of today and tomorrow. Key topics are discussed by leading experts, making this book a must-have for many scientists of the field with backgrounds in different disciplines, including chemistry, physics, biochemistry, engineering as well as surface and materials science. This book is volume XIV in the series "Advances in Electrochemical Sciences and Engineering".

Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage

Author : Alejandro A. Franco
Publisher : Springer
ISBN 13 : 1447156773
Total Pages : 253 pages
Book Rating : 4.4/5 (471 download)

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Book Synopsis Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage by : Alejandro A. Franco

Download or read book Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage written by Alejandro A. Franco and published by Springer. This book was released on 2015-11-12 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to review innovative physical multiscale modeling methods which numerically simulate the structure and properties of electrochemical devices for energy storage and conversion. Written by world-class experts in the field, it revisits concepts, methodologies and approaches connecting ab initio with micro-, meso- and macro-scale modeling of components and cells. It also discusses the major scientific challenges of this field, such as that of lithium-ion batteries. This book demonstrates how fuel cells and batteries can be brought together to take advantage of well-established multi-scale physical modeling methodologies to advance research in this area. This book also highlights promising capabilities of such approaches for inexpensive virtual experimentation. In recent years, electrochemical systems such as polymer electrolyte membrane fuel cells, solid oxide fuel cells, water electrolyzers, lithium-ion batteries and supercapacitors have attracted much attention due to their potential for clean energy conversion and as storage devices. This has resulted in tremendous technological progress, such as the development of new electrolytes and new engineering designs of electrode structures. However, these technologies do not yet possess all the necessary characteristics, especially in terms of cost and durability, to compete within the most attractive markets. Physical multiscale modeling approaches bridge the gap between materials’ atomistic and structural properties and the macroscopic behavior of a device. They play a crucial role in optimizing the materials and operation in real-life conditions, thereby enabling enhanced cell performance and durability at a reduced cost. This book provides a valuable resource for researchers, engineers and students interested in physical modelling, numerical simulation, electrochemistry and theoretical chemistry.

Electrocatalytic Materials

Author : Santanu Patra
Publisher : Springer Nature
ISBN 13 : 3031659023
Total Pages : 631 pages
Book Rating : 4.0/5 (316 download)

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Book Synopsis Electrocatalytic Materials by : Santanu Patra

Download or read book Electrocatalytic Materials written by Santanu Patra and published by Springer Nature. This book was released on with total page 631 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Ultrathin Oxide Layers for Solar and Electrocatalytic Systems

Author : Heinz Frei
Publisher : Royal Society of Chemistry
ISBN 13 : 1839163712
Total Pages : 321 pages
Book Rating : 4.8/5 (391 download)

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Book Synopsis Ultrathin Oxide Layers for Solar and Electrocatalytic Systems by : Heinz Frei

Download or read book Ultrathin Oxide Layers for Solar and Electrocatalytic Systems written by Heinz Frei and published by Royal Society of Chemistry. This book was released on 2022-01-04 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ultrathin metal oxide layers have emerged in recent years as a powerful approach for substantially enhancing the performance of photo, electro, or thermal catalytic systems for energy, in some cases even enabling the use of highly attractive materials previously found unsuitable. This development is due to the confluence of new synthetic preparation methods for ultrathin oxide layers and a more advanced understanding of interfacial phenomena on the nano and atomic scale. This book brings together the fundamentals and applications of ultrathin oxide layers while highlighting connections and future opportunities with the intent of accelerating the use of these materials and techniques for new and emerging applications of catalysis for energy. It comprehensively covers the state-of-the-art synthetic methods of ultrathin oxide layers, their structural and functional characterization, and the broad range of applications in the field of catalysis for energy. Edited by leaders in the field, and with contributions from global experts, this title will be of interest to graduate students and researchers across materials science and chemistry who are interested in ultrathin oxide layers and their applications in solar energy conversion, renewable energy, photocatalysis, electrocatalysis and protective coatings.

Electrochemical Surface Modification

Author : Richard C. Alkire
Publisher : John Wiley & Sons
ISBN 13 : 3527625313
Total Pages : 360 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Electrochemical Surface Modification by : Richard C. Alkire

Download or read book Electrochemical Surface Modification written by Richard C. Alkire and published by John Wiley & Sons. This book was released on 2008-11-21 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this topical volume, the authors provide in-depth coverage of the vital relationship between electrochemistry and the morphology of thin films and surfaces. Clearly divided into four major sections, the book covers nanoscale dielectric films for electronic devices, superconformal film growth, electrocatalytic properties of transition metal macrocycles, and the use of synchrotron techniques in electrochemistry. All the chapters offer a concise introduction to the relevant topic, as well as supplying numerous references for easy access to further reading and the original literature. The result is must-have reading for electrochemists, physical and surface chemists and physicists, as well as materials scientists and engineers active in the field of spectroscopic methods in electrochemistry.

Polymer Electrolyte Membrane and Direct Methanol Fuel Cell Technology

Author : Christoph Hartnig
Publisher : Elsevier
ISBN 13 : 0857095471
Total Pages : 437 pages
Book Rating : 4.8/5 (57 download)

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Book Synopsis Polymer Electrolyte Membrane and Direct Methanol Fuel Cell Technology by : Christoph Hartnig

Download or read book Polymer Electrolyte Membrane and Direct Methanol Fuel Cell Technology written by Christoph Hartnig and published by Elsevier. This book was released on 2012-03-19 with total page 437 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polymer electrolyte membrane fuel cells (PEMFCs) and direct methanol fuel cells (DMFCs) technology are promising forms of low-temperature electrochemical power conversion technologies that operate on hydrogen and methanol respectively. Featuring high electrical efficiency and low operational emissions, they have attracted intense worldwide commercialization research and development efforts. These R&D efforts include a major drive towards improving materials performance, fuel cell operation and durability. In situ characterization is essential to improving performance and extending operational lifetime through providing information necessary to understand how fuel cell materials perform under operational loads.This two volume set reviews the fundamentals, performance, and in situ characterization of PEMFCs and DMFCs. Volume 1 covers the fundamental science and engineering of these low temperature fuel cells, focusing on understanding and improving performance and operation. Part one reviews systems fundamentals, ranging from fuels and fuel processing, to the development of membrane and catalyst materials and technology, and gas diffusion media and flowfields, as well as life cycle aspects and modelling approaches. Part two details performance issues relevant to fuel cell operation and durability, such as catalyst ageing, materials degradation and durability testing, and goes on to review advanced transport simulation approaches, degradation modelling and experimental monitoring techniques.With its international team of expert contributors, Polymer electrolyte membrane and direct methanol fuel cell technology Volumes 1 & 2 is an invaluable reference for low temperature fuel cell designers and manufacturers, as well as materials science and electrochemistry researchers and academics. - Covers the fundamental science and engineering of polymer electrolyte membrane fuel cells (PEMFCs) and direct methanol fuel cells (DMFCs), focusing on understanding and improving performance and operation - Reviews systems fundamentals, ranging from fuels and fuel processing, to the development of membrane and catalyst materials and technology, and gas diffusion media and flowfields, as well as life cycle aspects and modelling approaches - Details performance issues relevant to fuel cell operation and durability, such as catalyst ageing, materials degradation and durability testing, and reviews advanced transport simulation approaches, degradation modelling and experimental monitoring techniques

Modeling and Simulation of Heterogeneous Catalytic Reactions

Author : Olaf Deutschmann
Publisher : John Wiley & Sons
ISBN 13 : 3527639888
Total Pages : 364 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Modeling and Simulation of Heterogeneous Catalytic Reactions by : Olaf Deutschmann

Download or read book Modeling and Simulation of Heterogeneous Catalytic Reactions written by Olaf Deutschmann and published by John Wiley & Sons. This book was released on 2013-09-18 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.

Chemical Engineering Progress

Author :
Publisher :
ISBN 13 :
Total Pages : 940 pages
Book Rating : 4.:/5 (318 download)

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Book Synopsis Chemical Engineering Progress by :

Download or read book Chemical Engineering Progress written by and published by . This book was released on 2006 with total page 940 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Defects in Two-Dimensional Materials

Author : Rafik Addou
Publisher : Elsevier
ISBN 13 : 032390310X
Total Pages : 434 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Defects in Two-Dimensional Materials by : Rafik Addou

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

Mesoscale Modeling in Chemical Engineering Part II

Author :
Publisher : Academic Press
ISBN 13 : 0128039310
Total Pages : 422 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Mesoscale Modeling in Chemical Engineering Part II by :

Download or read book Mesoscale Modeling in Chemical Engineering Part II written by and published by Academic Press. This book was released on 2016-02-16 with total page 422 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mesoscale Modeling in Chemical Engineering, a volume in the Advances in Chemical Engineering series provides the reader with personal views of authorities in the field. Subjects covered are not limited to the classical chemical engineering disciplines, with contributions connecting chemical engineering to related scientific fields, thus providing new ideas for additional thought. The book balances well developed areas such as process industry, transformation of materials, energy, and environmental issues with areas where applications of chemical engineering are more recent or emerging. - Contains reviews by leading authorities in the respective areas - Presents Up-to-date reviews of latest techniques in modeling of catalytic processes - Includes a mix of US and European authors, as well as academic/industrial/research institute perspectives - Contains the critical connections between computation and experimental methods

Power to Fuel

Author : Giuseppe Spazzafumo
Publisher : Academic Press
ISBN 13 : 0128232897
Total Pages : 287 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Power to Fuel by : Giuseppe Spazzafumo

Download or read book Power to Fuel written by Giuseppe Spazzafumo and published by Academic Press. This book was released on 2021-05-25 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: Power to Fuel: How to Speed Up a Hydrogen Economy highlights how the surplus of electricity from renewable sources can be usefully accumulated thanks to hydrogen overcoming the obstacles that can prevent the final use of hydrogen on a large scale. The book includes an introduction and sections on the production of hydrogen, conversion of hydrogen into synthetic fuel, the power-to-fuel concept, and renewable energy source descriptions. The second and third levels are structured identically with a standalone approach that covers established and commercial pathways, emerging pathways, and cost analysis sections within each subject specific chapter, making the content easily referenced and applied.Readers will find details on the state-of-the-art and emerging technologies of various power to fuels options suitable for different final uses of the stored energy, as well as figures and diagrams that illustrate and compare the different processes. The book contains examples of existing plants and pilot projects that will be useful for academics dealing with renewable energies and energy storage. - Discusses possible applications of synthetic fuels, describing existing plants for fuel production - Contains opinions on opportunities offered by the power to fuel concept and by single technologies - Presents power to fuel techno-economic models and calculations down to system level

Electrochemical Surface Science: Basics and Applications

Author : Gaetano Granozzi
Publisher : MDPI
ISBN 13 : 3039216422
Total Pages : 398 pages
Book Rating : 4.0/5 (392 download)

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Book Synopsis Electrochemical Surface Science: Basics and Applications by : Gaetano Granozzi

Download or read book Electrochemical Surface Science: Basics and Applications written by Gaetano Granozzi and published by MDPI. This book was released on 2019-10-07 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrochemical surface science (EC-SS) is the natural advancement of traditional surface science (where gas–vacuum/solid interfaces are studied) to liquid (solution)/electrified solid interfaces. Such a merging between two different disciplines—i.e., surface science (SS) and electrochemistry—officially advanced ca. three decades ago. The main characteristic of EC-SS versus electrochemistry is the reductionist approach undertaken, inherited from SS and aiming to understand the microscopic processes occurring at electrodes on the atomic level. A few of the exemplary keystone tools of EC-SS include EC-scanning probe microscopies, operando and in situ spectroscopies and electron microscopies, and differential EC mass spectrometry (DEMS). EC-SS indirectly (and often unconsciously) receives a great boost from the requirement for rational design of energy conversion and storage devices for the next generation of energetic landscapes. As a matter of fact, the number of material science groups deeply involved in such a challenging field has tremendously expanded and, within such a panorama, EC and SS investigations are intimately combined in a huge number of papers. The aim of this Special Issue is to offer an open access forum where researchers in the field of electrochemistry, surface science, and materials science could outline the great advances that can be reached by exploiting EC-SS approaches. Papers addressing both the basic science and more applied issues in the field of EC-SS and energy conversion and storage materials have been published in this Special Issue.

PEM Fuel Cell Electrocatalysts and Catalyst Layers

Author : Jiujun Zhang
Publisher : Springer Science & Business Media
ISBN 13 : 1848009364
Total Pages : 1147 pages
Book Rating : 4.8/5 (48 download)

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Book Synopsis PEM Fuel Cell Electrocatalysts and Catalyst Layers by : Jiujun Zhang

Download or read book PEM Fuel Cell Electrocatalysts and Catalyst Layers written by Jiujun Zhang and published by Springer Science & Business Media. This book was released on 2008-08-26 with total page 1147 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proton exchange membrane (PEM) fuel cells are promising clean energy converting devices with high efficiency and low to zero emissions. Such power sources can be used in transportation, stationary, portable and micro power applications. The key components of these fuel cells are catalysts and catalyst layers. “PEM Fuel Cell Electrocatalysts and Catalyst Layers” provides a comprehensive, in-depth survey of the field, presented by internationally renowned fuel cell scientists. The opening chapters introduce the fundamentals of electrochemical theory and fuel cell catalysis. Later chapters investigate the synthesis, characterization, and activity validation of PEM fuel cell catalysts. Further chapters describe in detail the integration of the electrocatalyst/catalyst layers into the fuel cell, and their performance validation. Researchers and engineers in the fuel cell industry will find this book a valuable resource, as will students of electrochemical engineering and catalyst synthesis.

Polymer Electrolyte Fuel Cells

Author : Alejandro A. Franco
Publisher : CRC Press
ISBN 13 : 9814364401
Total Pages : 608 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis Polymer Electrolyte Fuel Cells by : Alejandro A. Franco

Download or read book Polymer Electrolyte Fuel Cells written by Alejandro A. Franco and published by CRC Press. This book was released on 2016-04-19 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on the recent research progress on the fundamental understanding of the materials degradation phenomena in PEFC, for automotive applications. On a multidisciplinary basis, through contributions of internationally recognized researchers in the field, this book provides a complete critical review on crucial scientific topics related

Atomically Precise Electrocatalysts for Electrochemical Energy Applications

Author : Anuj Kumar
Publisher : Springer Nature
ISBN 13 : 3031546229
Total Pages : 446 pages
Book Rating : 4.0/5 (315 download)

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Book Synopsis Atomically Precise Electrocatalysts for Electrochemical Energy Applications by : Anuj Kumar

Download or read book Atomically Precise Electrocatalysts for Electrochemical Energy Applications written by Anuj Kumar and published by Springer Nature. This book was released on with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt:

2D Monoelemental Materials (Xenes) and Related Technologies

Author : Zongyu Huang
Publisher : CRC Press
ISBN 13 : 1000562840
Total Pages : 166 pages
Book Rating : 4.0/5 (5 download)

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Book Synopsis 2D Monoelemental Materials (Xenes) and Related Technologies by : Zongyu Huang

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.