Simultaneous production of hydrogen and chlorine through overall brine splitting with a particulate photocatalyst.

Sunlight-driven photocatalytic water splitting shows promise for green H production. In an attempt to achieve seawater splitting, we constructed a new stoichiometric brine splitting system that produces H along with Cl instead of O. Cl-a more potent high-value-added oxidant than O-was obtained with 100% selectivity over 10 h by adjusting the solution pH to acidic using a UV-light-driven Pt-loaded TiO photocatalyst.

Insights into the carbonate effect on water oxidation over metal oxide photocatalysts/photoanodes.

Photocatalytic/photoelectrochemical water splitting using metal oxide semiconductors is a promising technology for direct and simple solar-energy conversion. The addition of carbonate salts to an aqueous reaction solution has been known to promote stoichiometric O evolution and HO production HO oxidation. To elucidate the effect of carbonates, density functional theory calculations are performed to study the photoinduced HO and HCO oxidation mechanisms on TiO and BiVO.

A slight bluish-white fluorescence from ,-2,6-bis(4-cyanostyryl)pyridine pristine crystals.

Among various light emission phenomena, multicolour light emission, such as white light emission, is an interesting phenomenon. Bis-styrylbenzene derivatives show unique and excellent emission behaviours. In this study, three types of bis-styrene derivatives, with thiophene, pyridine, and benzene rings at the central position, were synthesised, and their photophysical properties were studied in detail.

A comparative computational study on the interactions of N719 and N749 dyes with iodine in dye-sensitized solar cells.

The intermolecular interactions of the two most basic Ru(II) complex dyes for dye-sensitized solar cells (DSSCs), N719 and N749, with the iodine species are investigated using density functional theory (DFT). In addition to interactions with a single I2 molecule, multiple I2 interactions and simultaneous interactions of I2 and I(-) occur. N719 with two isothiocyanato (NCS) ligands interacts with two I2 molecules via the two terminal S atoms in the ground singlet electronic state, whereas N749 with three NCS ligands forms three S···I-I bonds.

Intermolecular interactions between a Ru complex and organic dyes in cosensitized solar cells: a computational study.

Intermolecular interactions in cyclometalated Ru complex dye (FT89) dimers, carbazole organic dye (MK-45 and MK-111) dimers, FT89-MK-45 complexes, and FT89-MK-111 complexes were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) to elucidate the improvement mechanism of dye-sensitized solar cell (DSSC) performance due to cosensitization with FT89 and MK dyes. All of the dimers and complexes form intermolecular cyclic hydrogen bonds via the carboxyl groups. The FT89 dimer and complexes with the TiO2Na model system promote intermolecular interactions with I2via the NCS ligand of the FT89 monomer.

Combinatorial search for iron/titanium-based ternary oxides with a visible-light response.

A combinatorial approach has been carried out to systematically investigate visible-light responsiveness of Fe-Ti-M (M: various metal elements) oxides for photoelectrochemical water splitting. Among the 25 elements tested, strontium was the most effective. A ternary metal oxide with the composition Fe(86.

TiO2 band shift by nitrogen-containing heterocycles in dye-sensitized solar cells: a periodic density functional theory study.

A density functional theory (DFT) method (periodic DMol3) with full geometry optimization was used to study the adsorption of nitrogen-containing heterocycles such as pyrazole, imidazole, 1,2,4-triazole, pyridine, pyrimidine, pyrazine, and 4-t-butylpyridine (TBP) on TiO2 anatase (101), (100), and (001) surfaces. All structures displayed a negative shift in the TiO2 Fermi level upon adsorption of N-containing heterocycles. Additionally, the heterocycles were examined as an additive in an I-/I3- redox electrolyte solution of dye-sensitized TiO2 solar cell.

Theoretical study of quinolines-I(2) intermolecular interaction and implications on dye-sensitized solar cell performance.

The monomer and intermolecular charge-transfer complexes of 13 different quinoline derivatives with diiodine were studied using ab initio molecular orbital (MO) and density functional theory (DFT) methods. Calculations revealed that the sigma* orbital of iodine interacts with the nitrogen lone pair in the quinoline ring. The open-circuit photovoltage (V(oc)) values of an Ru(II) complex dye-sensitized nanocrystalline TiO(2) solar cell with an I(-)/I(3) (-) redox electrolyte in acetonitrile using quinoline additives were compared to the computational calculations on the intermolecular interaction between quinolines and I(2).