Search for dissertations about: "artificial photosynthesis DFT"

Found 5 swedish dissertations containing the words artificial photosynthesis DFT.

2. 1. Catalysts for Oxygen Production and Utilization : Closing the Oxygen Cycle: From Biomimetic Oxidation to Artificial Photosynthesis

   Author : Erik Karlsson; Jan-Erling Bäckvall; Björn Åkermark; Jerker Mårtensson; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; oxygen; catalytic oxidation; biomimetic oxidation; artificial photosynthesis; water oxidation; DFT calculations; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

   Abstract : This thesis describes the development and study of catalysts for redox reactions, which either utilize oxygen or hydrogen peroxide for the purpose of selectively oxidizing organic substrates, or produce oxygen as the necessary byproduct in the production of hydrogen by artificial photosynthesis.The first chapter gives a general introduction about the use of environmentally friendly oxidants in the field of organic synthesis, and about the field of artificial photosynthesis. READ MORE

4. 2. Excited State Processes in Solar Energy Materials

   Author : Tomas Österman; Kemisk fysik; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Solar cells; Conjugated polymers; Charge transfer state; Time-resolved spectroscopy; Fluorescence; Artificial Photosynthesis; Bis-tridentate ruthenium II -complexes; Density functional theory; Quantum chemistry.;

   Abstract : This dissertation covers studies of excited state processes in two types of solar energy materials: alternating polyfluorene polymers and their blends with fullerenes in the active layer of plastic solar cells, and bis-tridentate RuII-polypyridyl complexes to be used as sensitizer in systems for artificial photosynthesis. The polymer:fullerene blends were studied by transient absorption and time-resolved fluorescence measurements in order to investigate the role of the charge transfer (CT) state in charge formation. READ MORE

5. 3. Theoretical modeling of metal- and enzyme catalyzed transformations

   Author : Jonas Nyhlén; Jan-Erling Bäckvall; Timofei Privalov; Walter Thiel; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; density functinal theory; computational chemistry; directed evolution; enzyme; mechanistic studies; catalysis; ruthenium; hydrogen transfer; racemization; artificial photosynthesis; frustrated lewis pairs; hydrogen storage; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

   Abstract : This thesis is focused on describing and predicting catalytic reactions. The major part of the work is based on density functional theory (DFT). In some cases where the size of the investigated system precluded the use of more accurate methods molecular dynamics was employed. READ MORE

6. 4. Computational Studies on Homogeneous Water Oxidation Catalysts

   Author : Ge Li; Mårten S. G. Ahlquist; Moyses Araujo; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computational studies; homogeneous; water oxidation catalysts; ruthenium; iron; mechanisms; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Abstract : To combat the increasing energy demand and climate change, artificial photosynthesis is a promising approach to producing renewables by storing energy into chemicals and fuels. Water oxidation, responsible for offering electrons and protons to the reduction reactions, suffers from slow kinetics. READ MORE

7. 5. Capturing Air Pollutants : Photochemical Adsorption and Degradation of SO2, NO2 and CO2 on Titanium Dioxide

   Author : David Michael Langhammer; Lars Österlund; Tomas Edvinsson; Gunnar Niklasson; Günther Rupprechter; Uppsala universitet; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; titanium dioxide; photocatalysis; surface reaction; oxygen vacancies; air pollution; sulfur dioxide; nitrogen dioxide; carbon dioxide; sulfate; nitrate; carbonate; Engineering Science with specialization in Solid State Physics; Teknisk fysik med inriktning mot fasta tillståndets fysik;

   Abstract : Titanium dioxide (TiO2) is a material with many useful properties. It is used most widely as a pigment in white paint, although in technological research it is better known for its ability to catalyze chemical reactions during light absorption. READ MORE