Search for dissertations about: "Theoretical study reaction"

Showing result 16 - 20 of 146 swedish dissertations containing the words Theoretical study reaction.

  2. 16. Low temperature CO oxidation over Pt/CeO2

    Author : Noemi Bosio; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Heterogeneous catalysis; Cerium oxide; CO oxidation; kinetic Monte Carlo; density functional theory;

    Abstract : The oxidation of CO to CO2 is a widely studied reaction not only for its practical applications but also for its apparent simplicity. CO oxidation is, in fact, often used as a model reaction for other oxidation reactions. READ MORE

  4. 17. Theoretical Actinide Chemistry – Methods and Models

    Author : Pernilla Wåhlin; Ulf Wahlgren; Luis Seijo; Stockholms universitet; []
    Keywords : Actinide; Quantum chemistry; Wave function; Density functional theory; Solvent models; Water exchange; Molecular configurations; Multi-reference density functional method; teoretisk fysik; Theoretical Physics;

    Abstract : The chemistry of actinides in aqueous solution is important, and it is essential to build adequate conceptual models and develop methods applicable for actinide systems. The complex electronic structure makes benchmarking necessary. READ MORE

  5. 18. Quantum chemical studies of deposition and catalytic surface reactions

    Author : Emil Kalered; Lars Ojamäe; Henrik Pedersen; Per-Olov Käll; Karin Larsson; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Quantum chemical calculations have been used to model chemical reactions in epitaxial growth of silicon carbide by chemical vapor deposition (CVD) processes and to study heterogeneous catalytic reactions for methanol synthesis. CVD is a common method to produce high-quality materials and e.g. READ MORE

  6. 19. Electrochemical Investigation of the Reaction Mechanism in Lithium-Oxygen Batteries

    Author : Jonas Lindberg; Göran Lindbergh; Ann M. Cornell; Bryan McCloskey; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Lithium-Oxygen Batteries; Lithium Mass Transport; Oxygen Solubility; Reaction Rate Law; Reaction Mechanism; Electrode Passivation; Ultramicroelectrodes; Electrochemical Quartz Crystal Microbalance; EQCM; Chemical Engineering; Kemiteknik;

    Abstract : Lithium-oxygen batteries, also known as Lithium-air batteries, could possibly revolutionize energy storage as we know. By letting lithium react with ambient oxygen gas very large theoretical energy densities are possible. READ MORE

  7. 20. Modelling electrooxidation of glycerol and methanol on close-packed transition metal surfaces

    Author : Mikael Valter; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; implicit solvation; gold; Au 111 ; transition metals; biodiesel; electrochemistry; glycerol; DFT; van der Waals; methanol; scaling relations;

    Abstract : Burning fossil fuels leads to excess CO2 in the atmosphere, causing global warming, threatening civilisation and ecosystems worldwide. As a step in making the society fossil-independent, we need to replace oil, coal, and gas in the transportation sector with fuels originating from sustainable energy sources. READ MORE