Work

The Adsorption of Ru-Based Dyes on the TiO2 Surface to Enhance the Photovoltaic Efficiency of Dye-Sensitized Solar Cell Devices

Year: 2025

Type: article

Abstract: Adsorption of mononuclear tris(bipyridine) ruthenium(II) complexes and binuclear tris(bipyridine) ruthenium(II) complexes equipped with carboxyl groups (-COOH) on the (111) surface of TiO2 crystal in anatase form was modeled using Monte Carlo simulations, applying the Universal force field. It was shown that the adsorption efficiency of the ruthenium-based dyes on the TiO2 surface depends on the position of the anchoring -COOH group in the molecular structure. The increase in the number of possible anchor groups in the dyes increases their ability to deposit on the surface of semiconductors. The chemisorbed molecules, such as mononuclear tris(bipyridine) ruthenium(II) complexes with the -COOH group in para position (RuLp) and binuclear tris(bipyridine) ruthenium(II) complexes called B3 with two anchoring -COOH groups and phenyl in the spacer, interact with the adsorber and other neighboring dyes, changing their electron and optical properties. The obtained computational results help to explain the behavior of the dyes on the TiO2 surface, giving impact on their DSSC applications.

Source: Molecules

DOI: 10.3390/molecules30061312

Authors: Malgorzata Makowska-Janusik, Katarzyna Filipecka-Szymczyk, Daniel Pelczarski, Waldemar Stampor, Maciej Zalas

Institutions: Jan Długosz University, Gdańsk University of Technology, Adam Mickiewicz University in Poznań

Language: English

Topic: TiO2 Photocatalysis and Solar Cells

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $3,258