Download or read book Multiscale Modelling of Metallic Nanoparticles Structural and Catalytic Properties written by Kevin Rossi and published by . This book was released on 2019 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Elucidating the Structures and Catalytic Properties of Metallic Nanoparticles written by Jack B. A. Davis and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theoretical Study of Correlation Between Structure and Function for Nanoparticle Catalysts written by Liang Zhang and published by . This book was released on 2014 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: The science and technology of catalysis is more important today than at any other time in our history due to the grand energy and environment challenges we are facing. With the explosively growth of computation power nowadays, computer simulation can play an increasingly important role in the design of new catalysts, avoiding the costly trail-and-error attempts and facilitating the development cycle. The goal to inverse design of new materials with desired catalytic property was once far off, but now achievable. The major focus of this dissertation is to find the general rules that govern the catalytic performance of a nanoparticle as the function of its structure. Three types of multi-metallic nanoparticles have been investigated in this dissertation, core-shell, random alloy and alloy-core@shell. Significant structural rearrangement was found on Au@Pt and Pd@Pt nanoparticle, which is responsible for a dramatic improvement in catalytic performance. Nonlin- ear binding trends were found and modeled for random alloy nanoparticles, providing a prescription for tuning catalytic activity through alloying. Studies of ORR on Pd/Au random alloy NP and hydrogenation reaction on Rh/Ag random alloy NP revealed that binding on individual ensemble should be in- vestigated when large disparity of adsorbate affinity is presented between two alloying elements. In the alloy-core@shell system, I demostrated a general linear correlations between the adsorbate binding energy to the shell of an alloy-core@shell nanoparticle and the composition of the core. This relation- ship allows for interpolation of the properties of single-core@shell particles and an approach for tuning the catalytic activity of the particle. A series of promising catalysts were then predicted for ORR, HER and CO oxidation. As a first attempt to bridge the material gap, bimetallic nano clus- ter supported on CeO2(111) was investigated for CO oxidation. A strong support-metal interaction induces a preferential segregation of the more reac- tive element to the NC-CeO2 perimeter, generating an interface with the Au component. (Au-Cu)/CeO2 was found to be optimal for catalyzing CO oxida- tion via a bifunctional mechanism. O2 preferentially binds to the Cu-rich sites whereas CO binds to the Au-rich sites. A method called distributed replica dynamics (DRD) is proposed at last to utilize enormous distributed computing resources for molecular dynamics simulations of rare-event in chemical reac- tions. High efficiency can be achieved with an appropriate choice of N [subscript rep] and t [subscript rep] for long-time MD simulation.
Download or read book Metal Clusters and Nanoalloys written by Marcelo Mario Mariscal and published by Springer Science & Business Media. This book was released on 2012-07-27 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metallic nanoparticles hold promise for their potential applications in a wide array of disciplines ranging from materials science to medicine. This book brings the power of theoretical methods to an audience of experimentalists, and explicates the simulation of metallic clusters and nanoparticles. It begins with a summary of the current state of research on metallic nanoparticles, then moves on to the current state of the art in theory of metallic nanoparticldes, and then explains why and how these tools help experimentalists. Contributions are provided by renowned experts in the field from across the world.
Download or read book Modeling Catalytic Properties of Metal Nanoparticles written by Lin Li and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Catalysts are materials that can accelerate chemical reactions, and they are key to creating sustainable processes and a greener environment. Catalysts in the form of metal nanoparticles are ubiquitous in current industrial processes, and they are critical to creating a sustainable energy future. Theory has provided vital insights into the fundamental limitations of various types of processes, and density functional theory (DFT) calculations have inspired the discovery of new active materials. Advancements in supercomputing resources and scalable quantum chemistry codes have enabled us to explore the catalytic behavior of metal nanoparticles from the fundamental atomic level. We present calculated adsorption energies of oxygen on gold and platinum clusters with up to 923 atoms (3 nm diameter) using Density Functional Theory. We find that surface tension of the clusters induces a compression of which weakens the bonding of adsorbates compared to the bonding on extended surfaces. The effect is largest for close packed surfaces and almost non-existent on the more reactive steps and edges. The effect is largest at low coverage and decreases, even changing sign, at higher coverages where the strain changes from compressive to tensile. Quantum-size-effects also influence adsorption energies but only below a critical size of 1.5 nm for platinum and 2.5 nm for gold. We develop a model to describe the strain-induced size effects on adsorption energies, which is able to describe the influence of surface structure, adsorbate, metal, and coverage. Stability of metal nanoparticle is also a great concern in the field of heterogeneous, and a dominant process that degrades the activity of these catalysts is the agglomeration of individual nanoparticles. In order to better understand the sintering mechanism, we propose a kinetic Monte-Carlo (kMC) model for simulating the movement of platinum particles on supports, based on atom-by-atom diffusion on the surface the particle. The proposed model was able to reproduce equilibrium cluster shapes predicted using Wulff-construction. The diffusivity of platinum particles was simulated both purely based on random motion and assisted using a drift velocity. The overall particle diffusivity increases with temperature, however the extracted activation barrier appears to be temperature independent. In addition, this barrier was found to increase with particle size, as well as, with the adhesion between the particle and the support.
Download or read book Creation of New Metal Nanoparticles and Their Hydrogen Storage and Catalytic Properties written by Kohei Kusada and published by Springer. This book was released on 2014-07-16 with total page 86 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis reports the discovery of metal nanoparticles having new structures that do not exist in bulk state and that exhibit hydrogen storage ability or CO oxidation activity. Research into the reaction of hydrogen with metals has attracted much attention because of potential applications as effective hydrogen storage materials, as permeable films, or as catalysts for hydrogenation. Also, CO oxidation catalysts have been extensively developed because of their importance to CO removal from car exhaust or fuel-cell systems. At the same time, atomic-level (solid solution) alloying has the advantage of being able to continuously control chemical and physical properties of elements by changing compositions and/or combinations of constituent elements. This thesis provides a novel strategy for the basis of inter-elemental fusion to create highly efficient functional materials for energy and material conversions.
Download or read book Metal Nanoparticles for Catalysis written by Franklin (Feng) Tao and published by Royal Society of Chemistry. This book was released on 2014-06-30 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the synthesis and applications of different nanocatalysts.
Download or read book Structure and Properties of Nanoalloys written by Riccardo Ferrando and published by Elsevier. This book was released on 2016-09-03 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Structure and Properties of Nanoalloys is devoted to the topic of alloy nanoparticles, the bi-or multicomponent metallic nanoparticles that are often called nanoalloys. The interest in nanoalloys stems from the wide spectrum of their possible applications in the fields of catalysis, magnetism, and optics. Nanoalloys are also interesting from a basic science point-of-view due to the complexity of their structures and properties. Nanoalloys are presently a very lively research area, with impressive developments in the last ten years. This book meets the need to systematize the wealth of experimental and computational results generated over the last decade. Provides a well-organized, coherent overall structure, with a tutorial style format ideal for teaching and self-study In-depth and fluent descriptions by a single leading academic Presents a wealth of experimental and computational results generated over the last decade
Download or read book Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer written by Ilia A. Solov’yov and published by Springer. This book was released on 2017-05-16 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the mesoscale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).
Download or read book Metal Nanoparticles and Nanoalloys written by Roy L. Johnston and published by Elsevier. This book was released on 2012-05 with total page 313 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of nanoscience has undergone tremendous growth in the past decade as the number of applications of nanoparticles and nanostructured materials have proliferated. Metal nanoparticles have attracted particular interest due to their potential for applications in areas as diverse as catalysis, medicine and opto-electronics. The chemical and physical properties of metal nanoparticles can vary smoothly or discontinuously with nanoparticle size, depending on the size regime and the property. In the case of bi- or multimetallic nanoparticles ("nanoalloys"), these properties also depend on the elemental composition and the chemical ordering - how the metals are distributed in the nanoparticles.It is this tunability of behavior that makes metal nanoparticles and nanoalloys so versatile and appealing. This book begins with a tutorial introducing the theoretical ideas and models that have been developed to understand metal nanoparticles. It gives an overview of experimental methods for generating and characterizing metal nanoparticles and nanoalloys and of their properties and applications, providing an introduction to material covered in more depth in subsequent chapters. A major theme of all the chapters is the effect of nanoparticle size, shape and surface chemistry on their properties - especially optical and catalytic properties. A unified discussion of the inter-relations between modelling, synthesis and physical properties of nanoparticles and nanoalloys A discussion of the most promising new catalytic and photocatalytic applications of nanoparticles and the approaches used to achieve these goals A tutorial introduction which provides a basis for understanding the subsequent specialized chapters
Download or read book Computational Multiscale Modeling of Multiphase Nanosystems written by Alexander V. Vakhrushev and published by . This book was released on 2017 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: "5. Numerical Simulation Of Nanosystem Properties "--"Bibliography "--"Epilogue
Download or read book Metal Nanoclusters in Catalysis and Materials Science The Issue of Size Control written by Benedetto Corain and published by Elsevier. This book was released on 2011-08-11 with total page 471 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal Nanoclusters in Catalysis and Materials Science: The Issue of Size Control deals with the synthesis of metal nanoclusters along all known methodologies. Physical and chemical properties of metal nanoclusters relevant to their applications in chemical processing and materials science are covered thoroughly. Special attention is given to the role of metal nanoclusters size and shape in catalytic processes and catalytic applications relevant to industrial chemical processing.An excellent text for expanding the knowledge on the chemistry and physics of metal nanoclusters. Divided in two parts; Part I deals with general aspects of the matter and Part II has to be considered a useful handbook dealing with the production of metal nanoclusters, especially from their size-control point of view. * Divided into two parts for ease of reference: general and operational * Separation of synthetic aspects, physical properties and applications* Specific attention is given to the task of metal nanoclusters size-control
Download or read book Multiscale Modeling in Nanophotonics written by Alexander Bagaturyants and published by CRC Press. This book was released on 2017-11-22 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: The idea of theoretically predicting the useful properties of various materials using multiscale simulations has become popular in recent years. Of special interest are nanostructured, organic functional materials, which have a hierarchical structure and are considered materials of the future because of their flexibility and versatility. Their functional properties are inherited from the molecule that lies at the heart of the hierarchical structure. On the other hand, the properties of this functional molecule, in particular its absorption and emission spectra, strongly depend on its interactions with its molecular environment. Therefore, the multiscale simulations used to predict the properties of organic functional materials should be atomistic, that is, they should be based on classical and/or quantum methods that explicitly take into account the molecular structure and intermolecular interactions at the atomic level. This book, written by well-known specialists in theoretical chemistry, focuses on the basics of classical mechanics, quantum chemistry methods used for molecular disordered materials, classical methods of molecular simulations of disordered materials, vibronic interactions, and applications (presented as multiscale strategies for atomistic simulations of photonic materials). It has been edited by Professor Mikhail Alfimov, a renowned Russian scientist, a full member of the Russian Academy of Sciences, Russia, and the founder, first director, and now research supervisor of the Photochemistry Center of the Russian Academy of Science, Russia. Professor Alfimov’s main research interests are in the field of photochemistry and photophysics of molecular and supramolecular systems. The book is a great reference for advanced undergraduate- and graduate-level students of nanotechnology and molecular science and researchers in nano- and molecular science, nanotechnology, chemistry, and physical chemistry, especially those with an interest in functional materials.
Download or read book Metal Nanoparticles written by Daniel L. Fedlheim and published by CRC Press. This book was released on 2001-10-26 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: A state-of-the-art reference, Metal Nanoparticles offers the latest research on the synthesis, characterization, and applications of nanoparticles. Following an introduction of structural, optical, electronic, and electrochemical properties of nanoparticles, the book elaborates on nanoclusters, hyper-Raleigh scattering, nanoarrays, and several applications including single electron devices, chemical sensors, biomolecule sensors, and DNA detection. The text emphasizes how size, shape, and surface chemistry affect particle performance throughout. Topics include synthesis and formation of nanoclusters, nanosphere lithography, modeling of nanoparticle optical properties, and biomolecule sensors.
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.
Download or read book Computational Modelling of Nanomaterials written by Panagiotis Grammatikopoulos and published by Elsevier. This book was released on 2020-09-30 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials
Download or read book Catalytic Activity Analysis of Metallic Nanoparticles by Model Reactions written by Sasa Gu and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
