Search for dissertations about: "microkinetic modeling"

Showing result 1 - 5 of 10 swedish dissertations containing the words microkinetic modeling.

  2. 1. Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory

    Author : Mikkel Jørgensen; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Density Functional Theory; Methane oxidation; Mean-field approximation; Microkinetic modeling; Kinetic Monte Carlo; Nanoparticles; Entropy; CO oxidation; Catalysis;

    Abstract : Heterogeneous catalysis is vitally important to modern society, and one path towardsrational catalyst design is through atomistic scale understanding. The atomistic scalecan be linked to macroscopic observables by microkinetic models based on first-principlescalculations. READ MORE

  4. 2. Kinetic Studies of NOx Storage and Reduction Catalysts - Flow Reactor Experiments and Microkinetic Modeling

    Author : Anna Maria Lindholm; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NOx reduction; flow reactor experiments; NOx storage; Pt Ba Al; NSR catalyst; microkinetic modeling; combined NSR and SCR system;

    Abstract : The NOx storage and reduction (NSR) technology is a promising technique to reduce NOx during oxygen excess e.g. in lean burn engine exhaust. A typical NSR catalyst consists of the following components: precious metals, such as platinum, palladium or rhodium, a storage component, usually barium, and a high surface area support, such as γ-alumina. READ MORE

  5. 3. Direct conversion of methane-to-methanol: transition-metal dimer sites in small-pore zeolites: First-principles calculations and microkinetic modeling

    Author : Unni Engedahl; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; partial methane oxidation; microkinetic modeling; SSZ-13; CHA; alloy; transition metals; zeolites; density functional theory;

    Abstract : Direct conversion of methane to methanol is a highly desired reaction. Partially oxidizing methane into a liquid fuel at ambient temperature and pressure would enable utilization of natural gas and biogas to a much larger extent than what is possible today. READ MORE

  6. 4. Methane and carbon monoxide oxidation over Pd and Pt -A density functional theory and microkinetic study

    Author : Adriana Trinchero; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Methane; microkinetic modeling; heterogenous catalysis; Pd; oxidation; DFT; Pt; carbon monoxide;

    Abstract : .... READ MORE

  7. 5. Reaction kinetics of NH3-SCR over Cu-CHA from first principles

    Author : Yingxin Feng; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; ammonia assisted selective catalytic reduction; Cu-CHA; microkinetic modeling; Catalysis;

    Abstract : Ammonia assisted selective catalytic reduction (NH3-SCR) is a leading technology that is used for NOx reduction to N2 and H2O in oxygen excess. Thanks to its high activity, high selectivity, and durability, Cu-CHA is commercialized as an NH3-SCR catalyst. READ MORE