(346g) Differences in the Performance Characteristics of Dye-Sensitized Solar Cells Using Aqueous and Organic Electrolytes: Insights from Atomistic and Molecular Simulations
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Applications of Molecular Modeling to Study Interfacial Phenomena II
Wednesday, November 8, 2023 - 2:00pm to 2:15pm
This work used atomistic and molecular simulations of selected dyes (known to exhibit photovoltaic activity in experiments) to gain fundamental insights into the differences between the aqueous and organic electrolyte interfaces. Critical optical and electronic properties of the dyes were predicted using density functional theory (DFT) calculations. Also, a molecular dynamics (MD) model was developed to study the behavior of the dye/titania interface in water and acetonitrile. Based on the DFT calculations, the absorption spectra and electronic properties of the implicitly solvated dyes were similar in the two solvents. However, MD simulations presented some fundamental differences between the dye exposed to water vs. acetonitrile interfaces. These include differences in the structural re-orientation of the dye moieties, the solvation behavior of the dye functional groups, and the transport properties of the electrolyte ions. The computational framework described in this work would be helpful in identifying ideal materials for the DSSC and rationally designing the electrode-electrolyte interface using molecular predictions.
Reference:
[1] Mohandass, G.; Kim, T.; Krishnan, S. Continuous Solar Desalination of Brackish Water via a Monolithically Integrated Redox Flow Device. ACS ES&T Engineering 2021, 1, 1678â1687. https://doi.org/10.1021/acsestengg.1c00266