Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts
One of the major current scientific goals is the development of renewable energy sources. An effective alternative to fossil fuels consists in the conversion of the sunlight energy into chemical fuels. The molecular hydrogen from water is considered the most promising energy carrier. In the natural...
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| Tipo de recurso: | tesis doctoral |
| Estado: | Versión publicada |
| Fecha de publicación: | 2016 |
| País: | España |
| Institución: | CBUC, CESCA |
| Repositorio: | TDR. Tesis Doctorales en Red |
| OAI Identifier: | oai:www.tdx.cat:10803/398411 |
| Acceso en línea: | http://hdl.handle.net/10803/398411 |
| Access Level: | acceso abierto |
| Palabra clave: | Water oxidation Oxidació de l'aigua Oxidación del agua Proton reduction Reducció de protons Reducción de protones Iron Ferro Hierro Aminopyridine Aminopyridina DFT Density functional theory Teoria del funcional de la densitat Teoría del funcional de la densidad Reaction mechanisms Mecanismes de reacció Mecanismos de reacción 54 |
| Sumario: | One of the major current scientific goals is the development of renewable energy sources. An effective alternative to fossil fuels consists in the conversion of the sunlight energy into chemical fuels. The molecular hydrogen from water is considered the most promising energy carrier. In the natural photosynthesis the solar energy is stored into the carbohydrate chemical bonds derived from water and CO2. The key step of this process is the photo-oxidation of H2O molecules into O2, which provides the protons and electrons needed to produce H2. A detailed knowledge of the reaction mechanisms results essential to enhance the catalytic performance and to ensure the compatibility of the water oxidation and proton reduction catalysts. In this thesis, the key steps of the water oxidation and proton reduction reactions catalyzed by a group of metal complexes and the catalysts structural features that benefit both processes are studied using computational tools |
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