Theoretical research on the effect of Eosin Y adsorption action on Ru4 and Pt4 clusters on the hydrogen evolution performance

This work investigated the adsorption of Eosin Y (EY) on the surface of Ru4 and Pt4 clusters and the UV–vis adsorption of EY by the DFT and TD-DFT method, respectively. The relationship of adsorption action, adsorption energy and hydrogen production efficiency in EY-sensitized system were studied as well. It is proved that the enhancement in the interaction energy of key group in sensitizer and co-catalyst was an efficient method to improve hydrogen evolution performance. The TD-DFT calculation showed that the photoelectrons of excited state EY mainly focused on the upper surface of C5O ring with the COO− side. In the EY-Ru4 system, the maximum adsorption energy originated from the concurrent interaction of the COO− and C5O groups of EY with the Ru4 cluster was −237.8 kJ/mol, while in the EY-Pt4 system the maximum adsorption energy from the interaction between the C atom on C6 ring of EY and the Pt4 cluster was −230.5 kJ/mol. Compared with EY-Pt system, the dominating adsorption of EY on Ru was conducive to the quick transfer of photoelectron from EY to Ru. Therefore, the EY-Ru system exhibited higher hydrogen generation efficiency than the EY-Pt system.