Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells.

ABSTRACT: 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 GW with different levels of self-consistency, Kohn-Sham (KS) orbital en

SUBMITTER: Belic J 

PROVIDER: S-EPMC8694061 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature