Download or read book Computational Studies of Transition Metal Nanoalloys written by Lauro Oliver Paz Borbón and published by Springer Science & Business Media. This book was released on 2011-04-29 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt: The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals.
Download or read book Transition Metals in Coordination Environments written by Ewa Broclawik and published by Springer. This book was released on 2019-03-16 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.
Download or read book Computational Studies of Transition Metals and Small Molecules written by Rudradatt Randy Persaud and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The chemistry that transition metals can access due to their d orbitals has expanded the horizons of many fields in chemistry. The work covered in this dissertation focuses on designing a computer system for performing computational studies, and a wide range of computational chemical studies of transition metals in various applications including predictions of bulk properties, homogenous/heterogenous catalysis, and the acidity of solvated transition metals for use in proteomics. Utilizing high-performance computers allows chemists to explore the d-block elements to aid in the analysis of experimental results or to explore new chemistry cheaply, safely, and greenly . Although a handful of high-performance computer cluster building recipes are available for general use, a free-open source recipe geared towards computational chemistry with compatibility for a broad range of computer hardware is provided. High level MO theory studies of coinage-metal trimers were done to study their potential energy surfaces. While exploring these potential energy surfaces, a novel, vibrationally bound, local minimum for the gold trimer was discovered, one of the first examples of bond angle isomerism. The normalized clustering energies of small metal clusters (n = 2-20) of the coinage metals were extrapolated to predict the cohesive energy of the bulk metal. The importance of spin orbit coupling for the binding energies of gold clusters was found. Density functional theory was used to calculate the binding energies of organic molecules including cyclohexane and benzene on a model of the rutile TiO2(110) surface, an important first step in heterogeneous catalysis of these species on a transition metal oxide. The calculated vibrational frequencies were used to predict reliable prefactors for analysis of temperature programmed desorption experiments. Mechanisms for the homogenous catalysis of the reduction of CO2 to formate using a triphosphine-ligated Cu(I) catalyst were developed. A mechanism of enhanced protonation involving transition metals in an electrospray ionization source in mass spectrometry for proteomic applications was developed.
Download or read book Synthesis Characterization and Computational Studies of Unsaturated Transition Metal Complexes written by Lori Anne Watson and published by . This book was released on 2004 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Studies of Transition Metal Chemistry and Experimental Studies of Schiff base Complexes written by Michael Timothy Benson and published by . This book was released on 1997 with total page 186 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book New Frontiers of Nanomaterials in Environmental Science written by Rajeev Kumar and published by Springer Nature. This book was released on 2021-03-20 with total page 297 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides the detail information about nanoparticles, their types, characterization techniques such as TEM, FESEM, AFM, XRD etc. nanogenotoxicity, metal and metal oxide nanoparticle’s toxicity, physical and chemical characterization of nanomaterials, entry routes, cell-nano interaction studies, possible impacts to the human kind, and on the methods of evaluating the toxicity. It puts together comprehensive and up-to-date information about sustainable approaches in making an eco-friendly environment using advanced nanotechnologies. It educated readers about the new frontiers and scope of employing various state-of-art nano-technologies to clean-up and save our environment. This book will be of interest to teachers, researchers, environmental biotechnologists, capacity builders and policymakers. Also the book serves as additional reading material for undergraduate and graduate students of agriculture, environmental sciences, environmental engineering and biotechnology.
Download or read book Designing Hybrid Nanoparticles written by Maria Benelmekki and published by Morgan & Claypool Publishers. This book was released on 2015-04-01 with total page 93 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the last few years, several “bottom-up” and “top-down” synthesis routes have been developed to produce tailored hybrid nanoparticles (HNPs). This book provides a new insight into one of the most promising “bottom-up” techniques, based on a practical magnetron-sputtering inert-gas-condensation method. A modified magnetron-sputtering-based inert-gas-condensation (MS-IGC) system is presented, and its performances under different conditions are evaluated. Designed for graduate students, researchers in physics, materials science, biophysics and related fields, and process engineers, this new resource fills a critical need to understand the fundamentals behind the design and tailoring of the nanoparticles produced by the MS-IGC method. It shows that the morphology, the size and the properties of the nanoparticles can be modulated by tuning the deposition parameters such as the energy, the cooling rate, and the collision and coalescence processes experienced by the nanoparticles during their formation. The mechanisms of formation of different HNPs are suggested, combining the physico-chemical properties of the materials with the experimental conditions. This book illustrates the potential of MS-IGC method to synthesize multifunctional nanoparticles and nanocomposites with accurate control on their morphology and structure. However, for a better understanding of HNPs formation, further improvements in characterization methods of aggregation zone conditions are needed. In addition, the optimization of the yield and harvesting process of HNPs is essential to make this method sufficiently attractive for large-scale production.
Download or read book Handbook of Research on Safe Disposal Methods of Municipal Solid Wastes for a Sustainable Environment written by Srivastava, Prateek and published by IGI Global. This book was released on 2023-07-14 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: Managing solid waste is one of the biggest challenges in urban areas around the world. Technologically advanced economies generate vast amounts of organic waste materials, many of which are disposed of in landfills. In the future, efficient use of carbon-containing waste and all other waste materials must be increased to reduce the need for virgin raw materials acquisition, including biomass, and reduce carbon emissions to the atmosphere, mitigating climate change. Moreover, expeditious development in information and communications technology (ICT) has made the machines more powerful and efficient, but at the same time, there is a simultaneous decrease in product life leading to an extensive rise in the annual production of e-waste, or electronic waste. Considering the health hazards and environmental implications of e-waste, it has become a global problem that needs serious attention. The Handbook of Research on Safe Disposal Methods of Municipal Solid Wastes for a Sustainable Environment covers waste management principles and strategies in different fields and corresponding applications. The book also focuses on the waste management strategies for a sustainable environment that have emerged. Covering key topics such as waste, energy, and recycling, this premier reference source is an excellent resource for environmentalists, government officials, researchers, scholars, academicians, practitioners, instructors, and students.
Download or read book Nanoalloys written by J. Dorantes-Dávila and published by Elsevier Inc. Chapters. This book was released on 2013-03-12 with total page 60 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theoretical and Computational Studies of the Electronic Structural Vibrational and Thermodynamic Properties of Transition Metal Nanoparticles written by Ghazal Shafai Erfani and published by . This book was released on 2015 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main objective of this dissertation is to provide better understanding of the atomic configurations, electronic structure, vibrational properties, and thermodynamics of transition metal nanoparticles and evaluate the intrinsic (i.e. size and shape) and extrinsic (i.e. ligands, adsorbates, and support) effects on the aforementioned properties through a simulational approach. The presented research provides insight into better understanding of the morphological changes of the nanoparticles that are brought about by the intrinsic factors as well as the extrinsic ones. The preference of certain ligands to stabilize specific sizes of nanoparticles is investigated. The intrinsic and extrinsic effects on the electronic structure of the nanoparticles are presented. The physical and chemical properties of the nanoparticles are evaluated through better understanding of the above effects on the experimentally observed properties as well as the applied techniques. The unexpected experimental results are tested and interpreted by deconvolution of the affecting factors. The application of Debye model to nanoparticles is tested and its shortcomings at nanoscale are discussed. Predictions which can provide insight into intelligent choice of candidates to cater to certain properties are provided. The results of this thesis can be used in the future in design and engineering of functionalized materials. We use ab initio calculations based on Density Functional Theory (DFT) to obtain information about the energetics, atomic configuration, and electronic structure of the nanoparticles. Ab initio Molecular Dynamics (MD) is used to study the evolution of the structures of the nanoparticles. To calculate vibrational frequencies, the finite displacement method is employed.
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 Computational Studies of Transition Metal Complexes Relevant to Catalytic Alkane Functionalization written by Margaret Czerw and published by . This book was released on 2004 with total page 338 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nanoalloys written by Florent Calvo and published by Newnes. This book was released on 2013-03-12 with total page 433 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanoalloys: From Fundamentals to Emergent Applications presents and discusses the major topics related to nanoalloys at a time when the literature on the subject remains scarce. Particular attention is paid to experimental and theoretical aspects under the form of broad reviews covering the most recent developments. The book is organized into 11 chapters covering the most fundamental aspects of nanoalloys related to their synthesis and characterization, as well as their theoretical study. Aspects related to their thermodynamics and kinetics are covered as well. The coverage then moves to more specific topics, including optics, magnetism and catalysis, and finally to biomedical applications and the technologically relevant issue of self-assembly.With no current single reference source on the subject, the work is invaluable for researchers as the nanoscience field moves swiftly to full monetization. - Encapsulates physical science of structure, properties, size, composition and ordering at nanoscale, aiding synthesis of experimentation and modelling - Multi-expert and interdisciplinary perspectives on growth, synthesis and characterization of bimetallic clusters and particulates supports expansion of your current research activity into applications - Synthesizes concepts and draws links between fundamental metallurgy and cutting edge nanoscience, aiding interdisciplinary research activity
Download or read book Metal Nanoparticles and Nanoalloys written by and published by Elsevier. This book was released on 2012-03-29 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 Studies of the Electronic Structure of Transition Metal and P block Compunds written by and published by . This book was released on 2003 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nanoalloys written by Florent Calvo and published by Elsevier. This book was released on 2020-06-26 with total page 526 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanoalloys, Second Edition, provides a self-contained reference on the physics and chemistry of nanoscale alloys, dealing with all important aspects that range from the theoretical concepts and the practical synthesis methods to the characterization tools. The book also covers modern applications of nanoalloys in materials science, catalysis or nanomedicine and discusses their possible toxicity. - Covers fundamentals and applicative aspects of nanoalloys in a balanced presentation, including theoretical and experimental perspectives - Describes physical and chemical approaches, synthesis and characterization tools - Illustrates the potential benefit of alloying on various applications ranging from materials science to energy production and nanomedicine - Updates and adds topics not fully developed at the time of the 1st edition, such as toxicity and energy applications
Download or read book Computational Studies of Heterogeneous and Homogeneous Catalysis by Late Transition Metals written by Jeremy Kua and published by . This book was released on 2001 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt:
