Download or read book Rational Design of Transition metal Alloys for Improved Catalysis and Electrocatalysis written by Anand Udaykumar Nilekar and published by . This book was released on 2008 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book A Quantum Approach to Alloy Design written by Masahiko Morinaga and published by Elsevier. This book was released on 2018-11-16 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: A Quantum Approach to Alloy Design: An Exploration of Material Design and Development Based Upon Alloy Design Theory and Atomization Energy Method presents a molecular orbital approach to alloy design that is based on electronic structure calculations using the DV-X alpha cluster method and new alloying parameters obtained from these calculations. Topics discussed include alloy properties, such as corrosion resistance, shape memory effect and super-elasticity that are treated by using alloying parameters in biomedical titanium alloys. This book covers various topics of not only metals and alloys, but also metal oxides, hydrides and even hydrocarbons. In addition, important alloy properties, such as strength, corrosion resistance, hydrogen storage and catalysis are treated in view of electron theory. Presents alloy design theory and the atomization-energy method and its use for the fundamental understanding of materials and materials design and development Discusses, for the first time, the atomization-energy analysis of the local lattice strains introduced around alloying elements in metals Illustrates a simplified approach to predict the structure and phases stability of new alloys/materials
Download or read book Rational Design of New Transition Metal Complexes for Use in Molecular Imprinting based Catalysis written by Andrew O. Larsen and published by . This book was released on 2001 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Mechanistic Studies and Design of Supported Transition Metal Complexes written by Terry Zhi Hao Gani and published by . This book was released on 2020 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: Supported transition metal (TM) complexes are an emerging class of materials with many potential applications in the chemical industry ranging from separations to catalysis. They offer increased tunability and often also improved performance over their bulk heterogeneous counterparts. Their study and rational design is, however, accompanied by several unique considerations and challenges that we address in this thesis. The first part of the thesis broadly develops and applies computational screening strategies for supported TM complexes. First, we detail how weak C-H[superscript ...]O hydrogen bonds can be exploited to increase selectivity of ferrocenium (Fc+)-based polymer electrode materials for formate adsorption over perchlorate adsorption while maintaining reasonable desorption rates in the reduced (ferrocene, Fc) state. Through a systematic characterization of formate and perchlorate interactions with a small (ca. 40) but diverse set of functionalized Fc+ complexes, we identify and rationalize design rules for functionalizations that simultaneously increase selectivity for formate in aqueous environments while permitting rapid release from Fc. Next, we screen a larger (ca. 500) set of model Fe(II) complexes for methane hydroxylation in order to assess if linear free energy relationships (LFERs), extensively developed to reduce the computational cost of computationally screening bulk heterogeneous catalysts, can also be applied to supported single-site TM catalysts. We demonstrate that structural distortions achievable in porous frameworks and chelating ligands break these LFERs by altering relative d-orbital splittings, thereby revealing a potential strategy for improving the activity of these catalysts. Finally, to address a particularly pervasive issue in density functional theory (DFT) studies of first-row open-shell TM complexes, we investigate how the fraction of exact exchange parameterized in the functional affects computed reaction and spin-splitting energies. We rationalize this sensitivity in terms of differences in metal-ligand electron delocalization and introduce the metal-ligand bond valence as a simple, yet robust, descriptor that unifies understanding of exchange sensitivity for catalytic properties and spin-state ordering in TM complexes.
Download or read book Oxygen Reduction Reaction written by Kushal Sengupta and published by Elsevier. This book was released on 2022-06-14 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: Oxygen Reduction Reaction: Fundamentals, Materials and Applications covers the design, synthesis and performance efficacies of the entire spectrum of oxygen reduction catalysts, extrapolating down to their applications in practical, alternative, renewable energy devices. Catalysts covered include heme inspired iron-based, heme inspired non-iron-based, non-heme-based, noble metal-based, non-noble metal-based and metal-free homogeneous and heterogeneous catalysts. The book contains critical analyses and opinions from experts around the world, making it of interest to scientists, engineers, industrialists, entrepreneurs and students. Discusses the fundamental aspects of oxygen reduction reactions Offers a comprehensive analysis of the choice and development of catalyst materials for oxygen reduction reaction Reviews emerging catalyst systems for oxygen reduction reaction Includes analyses of catalytic performance parameters to evaluate their efficacy in oxygen reduction reactions under varied operating conditions Covers the importance of oxygen reduction reaction catalysts and processes in real-life applications
Download or read book Catalysis by Metals and Alloys written by V. Ponec and published by Elsevier. This book was released on 1995-08-29 with total page 745 pages. Available in PDF, EPUB and Kindle. Book excerpt: Catalysis by Metals and Alloys
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 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:
Download or read book Homogeneous Transition metal Catalysis written by Christopher Masters and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Soluble catalysts are used extensively in many branches of chemistry and are indeed a vital constituent of many natural processes. They find wide application throughout the chemical industry where they assist in the production of several million tonnes of chemicals each year. Since homogeneous systems, especially those incorporating transition metals, often function effectively under milder conditions than their heterogeneous counterparts, they are becoming increasingly important at a time when the chemical industry in particular, and society in general, is seeking ways of conserving energy and of making the best possible use of available resources. My principal objective in- writing this book is to engender sufficient enthusiasm for, and knowledge of, the subject in the reader that he or she will be encouraged to begin, or continue, to make their own contribution to advancing our knowledge of homogeneous catalysis. After attempting to acquaint the reader with some of the ground rules I have tried to describe the present scope, and the future potential, of this fascinating field of chemistry by drawing both on academic and on industrial data sources. This approach stems from a personal conviction that future progress could be considerably hastened by a more meaningful dialogue between chemists working both in industrial and in academic research institutions. Wherever possible, examples of the commercial application of homogeneous catalyst systems have been included and no attempt has been made in any way to disguise the many unresolved questions and exciting challenges which still pervade this rapidly developing area.
Download or read book Emerging Nanomaterials for Energy Conversion and Storage Applications written by Guohua Jia and published by Frontiers Media SA. This book was released on 2022-01-04 with total page 97 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Improved Modeling of Transition Metals Applications to Catalysis and Technetium Chemistry written by T. R. Cundari and published by . This book was released on 2004 with total page 13 pages. Available in PDF, EPUB and Kindle. Book excerpt: There is considerable impetus for identification of aqueous OM catalysts as water is the ultimate ''green'' solvent. In collaboration with researchers at Ames Lab, we investigated effective fragment and Monte Carlo techniques for aqueous-phase hydroformylation (HyF). The Rh of the HyF catalyst is weakly aquated, in contrast to the hydride of the Rh-H bond. As the insertion of the olefin C=C into Rh-H determines the linear-to-branched aldehyde ratio, it is reasonable to infer that solvent plays an important role in regiochemistry. Studies on aqueous-phase organometallic catalysis were complemented in studies of the gas-phase reaction. A Rh-carbonyl-phosphine catalyst was investigated. Two of the most important implications of this research include (a) pseudorotation among five-coordinate intermediates is significant in HyF, and (b) CO insertion is the rate-determining step. The latter is in contrast to experimental deductions, highlighting the need for more accurate modeling. To this end, we undertook studies of (a) experimentally relevant PR{sub 3} co-ligands (PMe{sub 3}, PPh{sub 3}, P(p-PhSO{sub 3{sup -}}){sub 3}, etc.), and (b) HyF of propene. For the propylene research, simulations indicated that the linear: branched aldehyde ratio (linear is more desirable) is determined by thermodynamic discrimination of two distinct pathways. Other projects include a theory-experiment study of C-H activation by early transition metal systems, which establishes that weakly-bound adducts play a key role in activity selectivity. By extension, more selective catalysts for functionalization of methane (major component of natural gas) will require better understanding of these adducts, which are greatly affected by steric interactions with the ligands. In the de novo design of Tc complexes, we constructed (and are now testing) a coupled quantum mechanics-molecular mechanics protocol. Initial research shows it to be capable of accurately predicting structure ''from scratch.'' Challenges include conformational, geometric, coordination, spin, and particularly linkage (e.g., Tc-SCN versus Tc-NCS) isomerism. In general, our protocol can rapidly (
Download or read book Nanostructured intermetallics from rational synthesis to energy electrocatalysis written by Mingcheng Zhang and published by OAE Publishing Inc.. This book was released on 2023-06-05 with total page 28 pages. Available in PDF, EPUB and Kindle. Book excerpt: Intermetallics are a large family of structurally ordered alloys that combines a metal element with other metal/metalloid elements with a clearly defined stoichiometric ratio. Intermetallics possess abundant crystal structures and atomic packing motifs, giving rise to a great variety of electronic configurations and surface adsorption properties. The wide electronic and geometric diversity makes intermetallics a highly promising population for discovering advanced materials for various catalytic applications. This review presents recent advances in the reaction synthesis of intermetallic materials at the nanoscale and their energy-related electrocatalytic applications. Initially, we introduce general principles for the formation of stable intermetallic structures. Subsequently, we elaborate on common synthetic strategies of nanostructured intermetallics, such as thermal annealing, wet-chemical methods, metallothermic reduction, and template-directed synthesis. Furthermore, we discuss the wide employment of these intermetallic nanocatalysts in many different kinds of electrocatalytic applications, as well as highlight the theoretical and experimental evidence for establishing a reasonable relationship between atomic arrangement and catalytic activity. Finally, we propose some perspectives for future developments of intermetallic preparation and catalytic applications.
Download or read book Novel Nanomaterials for Biomedical Environmental and Energy Applications written by Xiaoru Wang and published by Elsevier. This book was released on 2018-11-16 with total page 493 pages. Available in PDF, EPUB and Kindle. Book excerpt: Novel Nanomaterials for Biomedical, Environmental, and Energy Applications is a comprehensive study on the cutting-edge progress in the synthesis and characterization of novel nanomaterials and their subsequent advances and uses in biomedical, environmental and energy applications. Covering novel concepts and key points of interest, this book explores the frontier applications of nanomaterials. Chapters discuss the overall progress of novel nanomaterial applications in the biomedical, environmental and energy fields, introduce the synthesis, characterization, properties and applications of novel nanomaterials, discuss biomedical applications, and cover the electrocatalytical and photothermal effects of novel nanomaterials for efficient energy applications. The book will be invaluable to academic researchers and biomedical clinicians working with nanomaterials. Offers comprehensive details on novel and emerging nanomaterials Presents a comprehensive view of new and emerging tactics for the synthesis of efficient nanomaterials Describes and monitors the functions of applications of new and emerging nanomaterials in the biomedical, environmental and energy fields
Download or read book Nanomaterials for Electrocatalysis written by Thandavarayan Maiyalagan and published by Elsevier. This book was released on 2022-01-18 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: Approx.380 pages Approx.380 pages
Download or read book Expanding the Tool box of Synthetic Chemistry written by Christopher Cain Caires and published by . This book was released on 2005 with total page 70 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2008 with total page 886 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Advanced Electrocatalysts for Low Temperature Fuel Cells written by Francisco Javier Rodríguez-Varela and published by Springer. This book was released on 2018-10-09 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces the reader to the state of the art in nanostructured anode and cathode electrocatalysts for low-temperature acid and alkaline fuel cells. It explores the electrocatalysis of anode (oxidation of organic molecules) and cathode (oxygen reduction) reactions. It also offers insights into metal-carbon interactions, correlating them with the catalytic activity of the electrochemical reactions. The book explores the electrocatalytic behaviour of materials based on noble metals and their alloys, as well as metal-metal oxides and metal-free nanostructures. It also discusses the surface and structural modification of carbon supports to enhance the catalytic activity of electrocatalysts for fuel-cell reactions.
