Download or read book Mechanistic Studies on Transition Metal and Biocatalytic Systems by Computer Modeling written by and published by . This book was released on 2008 with total page 43 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 540 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 Mechanistic Studies for Catalytic Transformation of Small Oxygenates on Transition Metals written by Suyash Singh and published by . This book was released on 2014 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past century, heterogeneous catalysis has played a central role in the development of efficient chemical processes for the conversion of fossil resources to fuels and chemicals, and identification of new, sustainable routes to upgrade renewable carbon sources that minimize the ecological footprint. More recently, unprecedented advances in electronic structure theory and related computational methods have provided a major thrust to the efforts that utilize density function theory (DFT) calculations for developing fundamental atomic-level understanding of these processes, and subsequently designing new and improved catalysts. In this dissertation, a combined theoretical and experimental approach is presented to study the reaction mechanisms for the catalytic conversion of formic acid (FA) and propylene oxide on transition metals. An iterative methodology comprising of DFT calculations, reaction kinetics measurements, and mean-field microkinetic modeling is employed to determine the nature of active sites on supported catalysts, explain the experimentally observed trends, and obtain predictions for the surface environment under reaction conditions. A detailed analysis of the DFT derived thermochemistry and kinetics parameters over a wide range of transition metal surfaces is performed to identify the key reactivity descriptors for FA decomposition on transition metal catalysts, and develop semi-empirical linear correlations that are then used to develop a microkinetic modeling based framework for the identification and design of improved (active and selective) bimetallic alloy catalysts. Finally, the possible utilization and applications of these methods and ideas in other key chemical transformations are proposed, and suggestions for future work are included.
Download or read book Fundamental Mechanistic Studies of Formic Acid Decomposition on Transition Metals written by Sha Li and published by . This book was released on 2018 with total page 191 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Mechanistic Studies in Transition Metal Organic Chemistry written by D. Mead and published by . This book was released on 1970 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Utilization of First principles Based Models in the Mechanistic Studies of Thermocatalytic and Photocatalytic Processes on Transition Metal Surfaces written by Talin Avanesian and published by . This book was released on 2016 with total page 237 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this work we utilized quantum chemical calculations coupled with numerical and analytical models to predict macroscopic observables associated with catalytic and photocatalytic processes on transition metal surfaces. All the predicted macroscopic observables were validated based on experimental measurements. The theoretical models developed here provide atomic scale insights into the mechanisms of catalytic and photocatalytic processes and suggest areas for future research in the design of novel catalysts.
Download or read book Mechanistic Studies on the Combination of Enamine and Transition Metal Catalysis written by Jeffrey Francis Van Humbeck and published by . This book was released on 2011 with total page 342 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 Mechanistic Studies of First row Homogeneous Transition Metal Catalysts written by Bas Venderbosch and published by . This book was released on 2020 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Synthetic Kinetic and Mechanistic Studies in Early Transition Metal Systems written by Christine McDade and published by . This book was released on 1985 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Synthetic and Mechanistic Studies of Transition Metal Complexes written by John Arthur Broomhead and published by . This book was released on 1982 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 584 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Biomimetic Transition Metal Catalysts written by and published by . This book was released on 2008 with total page 98 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Transition Metal catalyzed Hydroboration Reaction written by Gregory Chung-Wei Fu and published by . This book was released on 1991 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Catalytic and Mechanistic Studies of Some Anionic Transition Metal Carbonyl Hydrides written by Patricia Ann Tooley and published by . This book was released on 1986 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Mechanistic and Site Isolation Studies of Transition Metal Oxidation Catalysts written by David Chappel Pribich and published by . This book was released on 1985 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book American Doctoral Dissertations written by and published by . This book was released on 2001 with total page 776 pages. Available in PDF, EPUB and Kindle. Book excerpt:
