2024-03-29T12:38:36Zhttps://www.tdx.cat/oai/requestoai:www.tdx.cat:10803/3984112022-12-13T12:56:19Zcom_10803_253col_10803_283col_10803_275971
nam a 5i 4500
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
Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts
[Girona] :
Universitat de Girona,
2016
Accés lliure
http://hdl.handle.net/10803/398411
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Acuña-Parés, Ferran,
autor
1 recurs en línia (249 pàgines)
Tesi
Doctorat
Universitat de Girona. Institut de Química Computacional i Catàlisi
2016
Universitat de Girona. Institut de Química Computacional i Catàlisi
Tesi
Doctorat
Universitat de Girona. Departament de Química
2016
Universitat de Girona. Departament de Química
Tesis i dissertacions electròniques
Lloret Fillol, Julio,
supervisor acadèmic
Luis Luis, Josep Maria,
supervisor acadèmic
TDX
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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