A new Ru(ii) polypyridyl complex as an efficient photosensitizer for enhancing the visible-light-driven photocatalytic activity of a TiO₂/reduced graphene oxide nanocomposite for the degradation of atrazine: DFT and mechanism insights

Abstract

TiO2 is one of the most widely used semiconductors for photocatalytic reactions.

Selectivity-Enhanced Electroreduction of CO2 to CO at Novel Ru-Linked-GO Nanohybrids: the Role of Nanoarchitecture

“…The crystal structure of crystallized RCMP is entirely consistent with its composition as determined by single-crystal X-ray crystallography in our previous reports . The complex was prepared in good yield; there was no sign of decomposition in the solid state, and it appeared stable in solution for days.…”

“…The HOMOs of the RCMP have mainly localized on the Ru II and Cl moieties. Further, the LUMOs of the RCMP have mostly centralized on the tptz ligand with π* character, as expected for Ru-polypyridyl complexes . These electronic states cause excellent chemical and electrochemical activities of RCMP. ,,,,, …”

“…Due to the regular presence of oxygen groups and several ionic groups (mainly carboxylate and hydroxylate) around the edges and on the surface of GO nanoplatelets, ionic and CH···π-like interactions and hydrogen bonds are frequently involved with the analogous ionic parts of other molecules. According to the analytical results and also the geometries and electronic states of RCMP, GO nanoplatelets can interact noncovalently with RCMP through π stacking, ionic, π–π and CH···π-like interactions, and hydrogen bonding as well . For RCMP, each molecule is linked to the GO surface by the nonclassical hydrogen bond GO–O···H–CH 2 –CN : Ru (Scheme and Figure ).…”

“…As a result, the existence of numerous oxygen-containing functional groups on the surface of the as-prepared GO is illustrated. For the immobilization of RCMP onto the GO surface, the oxygen-containing functional groups are crucial. ,− For the GO-NH 2 sample, the C–O and CO peaks were removed by modifying GO with EDA. The characteristic band of synthesized GO-NH 2 at 3383 cm –1 , in a shoulder of the (O–H) stretching band, is assigned to the N–H stretching vibration.…”

“…The calculations for determining the molecular geometry and electronic structure of RCMP were performed using the Gaussian 09 Quantum Chemistry package. − The structure of RCMP was optimized by DFT (density functional theory) and employing the B3PW91 functional and the SDDall basis set in the gas phase for all atoms. , The frequency calculations were carried out on the optimized structure to check its correct positions on potential energy levels and determine its electronic energies. The energy levels and shapes of the molecular orbitals, the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), were obtained to investigate the donor–acceptor properties of the RCMP structure at the same level of theory.…”