Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells.
Journal
Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160
Informations de publication
Date de publication:
22 Dec 2021
22 Dec 2021
Historique:
pubmed:
9
12
2021
medline:
9
12
2021
entrez:
8
12
2021
Statut:
epublish
Résumé
Sustainable solutions for hydrogen production, such as dye-sensitized photoelectrochemical cells (DS-PEC), rely on the fundamental properties of its components whose modularity allows for their separate investigation. In this work, we design and execute a high-throughput scheme to tune the ground state oxidation potential (GSOP) of perylene-type dyes by functionalizing them with different ligands. This allows us to identify promising candidates which can then be used to improve the cell's efficiency. First, we investigate the accuracy of different theoretical approaches by benchmarking them against experimentally determined GSOPs. We test different methods to calculate the vertical oxidation potential, including
Identifiants
pubmed: 34878470
doi: 10.1039/d1cp04218a
pmc: PMC8694061
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
197-210Commentaires et corrections
Type : ErratumIn
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