Search for dissertations about: "dft catalysis thesis adsorption"

Showing result 1 - 5 of 15 swedish dissertations containing the words dft catalysis thesis adsorption.

2. 1. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure

   Author : Andreas Blomqvist; Rajeev Ahuja; Christopher Wolverton; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Diffusion; Catalysis; Adsorption; Random structure search; Hydrogen-storage materials; Phase-change materials; Defects and diffusion; Defekter och diffusion; Surfaces and interfaces; Ytor och mellanytor; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Abstract : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. READ MORE

4. 2. First Principles Modelling of Clean Energy Materials

   Author : Pjotrs Žguns; Natalia Skorodumova; Andrei Ruban; Susanne Mirbt; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; DFT; energy; catalysis; ionic conductors; SOFC; adatom charging; anharmonicity; configurational energy; Materials Science and Engineering; Teknisk materialvetenskap;

   Abstract : This licentiate thesis presents the density functional theory study on clean energy materials relevant for catalysis applications, and for solid oxide fuel cells.In the first part of the thesis the metal supported ultrathin films, namely ScN/Mo, MgO/Mo and NaF/Mo are considered, and the Cu atom adsorption and charging on them is explored. READ MORE

5. 3. Reactions of aqueous radiolysis products with oxide surfaces : An experimental and DFT study

   Author : Cláudio Miguel Lousada Patrício; Mats Jonsson; Jean-Philippe Renault; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; hydrogen peroxide; hydrogen production; metal; oxides; lanthanide; catalysis; density functional theory; surface; reactions; chemistry; SRA - Energy; SRA - Energi; SRA - Production; SRA - Produktion;

   Abstract : The reactions between aqueous radiolysis products and oxide surfaces are important in nuclear technology in many ways. In solid-liquid systems, they affect (and at the same time are dependent on) both the solution chemistry and the stability of materials under the influence of ionizing radiation. READ MORE

6. 4. Interaction of some molecules with complex surfaces

   Author : Andrea Resta; Synkrotronljusfysik; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Catalysis; Ethylene; CO.; Surface Science; Vicinal surface; Ethanol; Rh;

   Abstract : This thesis investigates the adsorption, decomposition and reactions of small molecules on flat, oxidised and vicinal surfaces of late transition metals. The main technique for these studies is high resolution core level spectroscopy (HRCLS). All the studies presented in the thesis are performed in Ultra High Vacuum (UHV). READ MORE

7. 5. Chemical Bonding of Hydrocarbons to Metal Surfaces

   Author : Henrik Öström; Anders Nilsson; Phil Woodruff; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Adsorption; hydrocarbon; core-level; spectroscopy; Physics; Fysik;

   Abstract : Using x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) in combination with density functional theory (DFT) the changes in electronic and geometric structure of hydrocarbons upon adsorption are determined. The chemical bonding is analyzed and the results provide new insights in the mechanisms responsible for dehydrogenation in heterogeneous catalysis. READ MORE