Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 71 for “"Catalyst design"”.
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ENZYME-LIKE DNA CATALYST DESIGN
… existing systems are often limited by difficult catalyst construction, narrow Lewis-acid-centered reaction scope, and unclear stereocontrol mechanisms. To address these issues, a chemoenzymatic modification strategy is introduced, combining DNA base excision repair with oxime/hydrazone ligation …
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ENHANCING GAS PHASE FISCHER-TROPSCH SYNTHESIS CATALYST DESIGN
… resulted in the development of a Fe based catalyst with Co as a co catalyst, and Ru and ZnO as promoters. The role of Cu and K as promoters and the effect of SiO<sub>2</sub> as an alternate support to gamma- Al<sub>2</sub>O<sub>3</sub> were also investigated. A series of Fe-based catalysts …
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Mechanisms and catalyst design for heterogeneous Olefin metathesis
… and efficiently due to reliance on decades-old catalyst technology like tungsten oxide on silica. This poor performance can be attributed to a lack of understanding of heterogeneous metathesis reaction mechanisms and the catalysts involved. Current understanding proposes that olefin metathesis …
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Rational Catalyst Design for Direct Conversion of CH4 and CO2
… pathways over active centers on heterogeneous catalysts needs to be advanced. To that end this work focused on initiating the development of a bifunctional catalyst for low-temperature: 200C - 450C) direct conversion of methane and carbon dioxide by tailoring the structure of each active …
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Diversity oriented, computer guided catalyst design: Application of chemoinformatics to catalysis
… of a diversity oriented, computer guided catalyst optimization chemoinformatic workflow. This process seeks to combine the power of chemoinformatic diversity analysis and QSAR modeling with diversity and discovery oriented synthesis to rapidly and efficiently design active and selective …
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Mechanistic Studies and Rational Catalyst Design of Nickel/Photoredox Dual-Catalyzed C–C Cross-Coupling Reactions
… mechanistic pictures, allowing for the rational design of new catalysts and the development of novel reactivity. Based on the reported studies, it appears that the mechanistic picture of catalytic systems is not generally applicable, but is rather dependent on the specific choice of substrate, …
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Elemental and structural behaviors of bimetallic nanoparticles under reactive environments and its implication in catalyst design, processing, and performance
Bimetallic nanocatalyst often shows enhanced performance where the key lies not only on the overall composition but more importantly, is related to the specific atomic arrangement of the two metal elements on the and near surface regions. In order to make the most out of bimetallic nanocatalyst, it …
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Selective dehydration of polyols over solid acids and metal-acid bifunctional catalysts: Towards a catalytic toolbox for rational catalyst design
… can enable a chemical engineer to rationally design a catalytic upgrading pathway from a given starting molecule to a desired end product. While the petrochemical industry dealt primarily in carbon and hydrogen, biorenewables deals in carbon, hydrogen, and oxygen, and requires a new suite of …
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Development of a sustainable water treatment technology for oxyanions using palladium-based catalysts: catalyst design, reaction mechanisms, and life cycle assessment
… is catalytic reduction using supported Pd-based catalysts and an electron donor. While the technology is promising, several challenges need to be addressed before it is adapted by water treatment utilities. The overall goal of my thesis is to contribute to the development of catalytic treatment …
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1. Reinvestigation of a catalytic, enantioselective alkene dibromination and chlorohydroxylation, 2. Double cross-coupling reactions of siloxaborolates, 3. The enantioselective synthesis of 3-substituted morpholines using computer-guided catalyst design
… diverse bisoxazolines of computationally-aided design. This ligand set was tasked with the enantioselective synthesis of C-substituted morpholines, for which a general and highly-selective cyclization has not yet been discovered. A number of ligands were tested for the cyclization of SnAP imines …
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Harnessing cheminformatics for catalyst design I. Investigation into a general, asymmetric synthesis of cinchona alkaloid analogs towards asymmetric phase transfer II. Development of an enantioselective brønsted acid catalyzed four-component Ugi reaction
A new paradigm for catalyst design through chemoinformatics utilizing quantitative structure activity relationship was investigated. Under this platform, two ‘core’ catalyst scaffolds were chosen. First, Cinchona alkaloids were studied against an asymmetric phase transfer catalyzed cyclopropanation …
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Kinetics and Mechanisms of Amine Bis-phenolate Polymerization Catalysts Featuring Titanium, Zirconium, or Hafnium Centers
… story of Group IV metallocene polymerization catalysts has been a tremendous success in the ability to tune chemical reactivity through structural design. As new, nonmetallocene catalyst systems are being investigated, there has been a lack of quantitative relationships for predicting optimal …
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Exploring Design Opportunities of Bifunctional Catalysts Using Density Functional Theory and Microkinetic Modeling
Several examples of catalysts that perform multiple site-specific functionalities under steady-state reaction conditions have been reported in the literature. The most common systems are bifunctional catalysts where each of the two distinct sites catalyzes different reaction steps independently. …
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Effects of different ligands on the binding of a palladium center in a pyridyl spaced dicarbene
… accessibility will be discussed in terms of catalyst design for CO2 conversion.
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A density functional theory study on the rational design of heterogeneous catalysis
The rational design of efficient catalysts plays a vital and challenging role in heterogeneous catalysis. With the development of computational chemistry techniques, it is realistic to design the desired catalysts by quantum chemical calculations. In this thesis, density functional theory (DFT) …
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I. Multicatalysis: Development of a BiOTf₃-catalyzed Nucleophilic Addition/Hydrofunctionalization Reaction in the Synthesis of Complex Heterocycles; . . .
… emerged as one of the most efficient and general catalysts for the C-H arylation of arenes and heteroarenes with haloarene donors. Despite the importance of this class of catalytic reactions, the mechanistic understanding is limited by the lack of direct experimental evidence, especially in the …
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Electrochemical analysis of photoelectro-, electro-, and thermal catalysis towards more efficient hydrogen peroxide production
… the industrial scale due to a lack of effective catalysts. Explored here are alternative H2O2 production methods involving the 2-electron reduction of O2. Specifically, photoelectrochemical, electrocatalytic, and thermal catalytic methods are investigated further to draw out necessary catalyst …
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Interplay between electronic structure and catalytic activity in transition metal oxide model system
… and cost of these devices. Identifying a catalyst "design principle" that links material properties to the catalytic activity can accelerate the development of highly active, abundant transition metal oxide catalysts fore more efficient, cost-effective energy storage and conversion system. …
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Advancing Catalysis Theory with Theory-infused Deep Learning
… challenges to being adopted in practical catalyst design, largely due to its limited generalizability and poor explainability. We developed a theory-infused neural network (TinNet) approach that integrates deep learning algorithms with catalysis theory. Incorporation of scientific …
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