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Showing 1 to 7 of 7 for “"Microkinetic modeling"”.
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Exploring Design Opportunities of Bifunctional Catalysts Using Density Functional Theory and Microkinetic Modeling
… Using density functional theory and microkinetic modeling as the main computational tools, we want to explore bifunctional catalyst design strategies for reactions where multiple functionalities can improve the overall reaction rate. Our results indicate that there are theoretical …
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Multiscale Modeling and Mechanistic Analysis of Crystallization and Particulate Processes
… design. Here, molecular dynamics simulations, microkinetic modeling, and population balance modeling are used to investigate crystallization phenomena across molecular, mesoscale, and continuum scales. We observed that antisolvent crystallization and oiling-out are governed by disruption of …
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A density functional theory study on the rational design of heterogeneous catalysis
… and the mechanisms of the catalysis, while microkinetic modeling was used to obtain the macroscopic behaviors of the catalytic reactions, which embodied to be the reaction rates. <br/><br/>Regarding the rational catalyst design schemes, we first proposed an explicit formula, namely …
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Rational Design of Supported Metal Catalysts for Carbonyl Reduction During Biomass Upgrading
… conditions. In the meanwhile, from the microkinetic modeling, the optimized group of elementary kinetic parameters are generated out for rate prediction of acetone hydrogenation under various range of reaction conditions in the vapor phase, e.g., partial pressures, temperature. …
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Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications
… workflow integrating configuration generation, microkinetic modeling and mechanistic pathways to provide design principles for high performing DACs. We further extended our method to explore a larger chemical space that includes 186 heteronuclear DACs (Fe-M<sub>2</sub>-N-C) where M<sub>2</sub> …
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Discovery of mechanisms and methods for surface-based defect engineering in oxide semiconductors using liquid water
… (DFT) calculations and mesoscale continuum-scale microkinetic modeling for the determination of rate constants. The present work also suggests the use of Oi to compensate adventitious donor H that exists in most oxides as a way toward developing post-synthesis protocols for fabricating p-type …
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Structure-Sensitivity of CO Oxidation Over Supported Pt Catalysts in the Subnanometer Regime and Its Origin
… density functional theory calculations and microkinetic modeling with kinetic measurements, in situ/operando infrared and X-ray absorption spectroscopies, we show that single-atom Pt/anatase TiO2 follows a complex reaction pathway consisting of initiation steps to re-organize the active site …