Sökning: "microkinetic modelling"

Visar resultat 1 - 5 av 7 avhandlingar innehållade orden microkinetic modelling.

  1. 1. Parameter estimation in heterogeneous catalysis

    Författare :Jonas Sjöblom; [2009]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; microkinetic modelling; Jacobian; Parameter estimation; Latent Variable models; Design of experiments; heterogeneous catalysis; sensitivity analysis; Experimental design;

    Sammanfattning : The detailed modelling of heterogeneous catalytic systems is challenging due to the unknown nature of new catalytic materials as well as the often required transient nature of the resulting models. Thus, this thesis deals with the methodologies involved in the kinetic modelling of heterogeneous catalysis and in particular NOx reduction systems. LÄS MER

  2. 2. Partial methane oxidation from electronic structure calculations

    Detta är en avhandling från ; Chalmers tekniska högskola; Gothenburg

    Författare :Adam Arvidsson; [2017]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; ZSM-5 zeolite; density functional theory; microkinetic modelling; Mo6S8 cluster; partial methane oxidation;

    Sammanfattning : Investigating catalytic reactions with computational methods is a powerful approach to understand fundamental aspects of catalytic reactions and find ways to guide catalytic design. Partial methane oxidation is one example of a reaction with intriguing challenges, where a detailed atomistic approach may help to unravel the bottlenecks of this, as of yet, inefficient reaction. LÄS MER

  3. 3. Partial methane oxidation: insights from first principles and micro-kinetics calculations

    Detta är en avhandling från ; Chalmers tekniska högskola; Gothenburg

    Författare :Adam Arvidsson; [2019]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; zeolite acidity; zeolites; density functional theory; microkinetic modelling; molybdenum sulfide cluster; partial methane oxidation;

    Sammanfattning : Partial methane oxidation is a much-desired reaction with some intriguing challenges. Not only is there a need to activate methane and oxygen, but there is also a need to control the selectivity and prevent over-oxidation to thermodynamically more stable products, like carbon dioxide and water. LÄS MER

  4. 4. Methane oxidation over palladium oxide: From electronic structure to catalytic conversion

    Detta är en avhandling från ; Chalmers tekniska högskola; Gothenburg

    Författare :Maxime van den Bossche; [2015]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; palladium oxide; PdO 101 ; Heterogeneous catalysis; microkinetic modelling; methane oxidation; density functional theory; core-level spectroscopy;

    Sammanfattning : .... LÄS MER

  5. 5. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion

    Detta är en avhandling från ; Chalmers tekniska högskola; Gothenburg

    Författare :Maxime van den Bossche; [2017]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; core-level spectroscopy; heterogeneous catalysis; PdO 101 ; palladium oxide; methane oxidation; microkinetic modelling; density functional theory;

    Sammanfattning : Understanding how catalysts work down to the atomic level can provide ways to improve chemical processes on which our contemporary economy is heavily reliant. The oxidation of methane is one such example, which is important from an environmental point of view. LÄS MER