Repositori institucional URV
Belongs to TFG:SerieGeneralQ collection
TITLE:
Estudi computacional del mecanisme d'oxidació d'aigua per l'obtenció d'hidrogen molecular a partir de catalitzadors d'iridi - TFG:3217
Handle:
https://hdl.handle.net/20.500.11797/TFG3217
Student:
Díaz Ruiz, Marina
Language:
cat
Title in original language:
Estudi computacional del mecanisme d'oxidació d'aigua per l'obtenció d'hidrogen molecular a partir de catalitzadors d'iridi
Title in different languages:
Computational study of the mechanism of water oxidation to obtain molecular hydrogen from iridium catalysis
Keywords:
renewable energy, iridium, catalysis
Subject:
Química
Abstract:
In recent years, the formation of H2 as a renewable and sustainable energy source has become very important. Several iridium complexes show good catalytic activity and experimentally have been observed to can produce hydrogen through water oxidation process in the presence of a sacrificial oxidant. This computational study is focused on the investigation of the whole mechanism of water oxidation through a monomeric iridium catalyst which has been recently synthesized. The reaction takes place at neutral pH, with water as solvent and sodium periodate as oxidant. The achieved results show that the studied monomeric catalyst cannot reach high oxidation states and the active experimental specie does not match with the initial specie of this computational study. The results can explain the TOF experimentally found although the computational energetic barriers are relatively high; the high concentration of one of the reactants (water) facilitates the reaction.
Project director:
Besora Bonet, Maria
Department:
Química Física i Inorgànica
Education area(s):
Química
Entity:
Universitat Rovira i Virgili (URV)
TFG credits:
12
Creation date in repository:
2021-05-14
Work's public defense date:
2020-07-01
Academic year:
2019-2020
Confidenciality:
No
Subject areas:
Chemistry
Access rights:
info:eu-repo/semantics/openAccess
Type:
info:eu-repo/semantics/bachelorThesis
Contributor:
Besora Bonet, Maria
Títol:
Estudi computacional del mecanisme d'oxidació d'aigua per l'obtenció d'hidrogen molecular a partir de catalitzadors d'iridi
Language:
cat
Subject:
Química
Chemistry
Química
Química
Creator:
Díaz Ruiz, Marina
Rights:
info:eu-repo/semantics/openAccess
Date:
2020-07-01
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