Hierarchical Micro-Nanoclusters of Bimetallic Layered Hydroxide Polyhedrons as Advanced Sulfur Reservoir for High-Performance Lithium-Sulfur Batteries.

Rational construction of sulfur electrodes is essential in pursuit of practically viable lithium-sulfur (Li-S) batteries. Herein, bimetallic NiCo-layered double hydroxide (NiCo-LDH) with a unique hierarchical micro-nano architecture is developed as an advanced sulfur reservoir for Li-S batteries. Compared with the monometallic Co-layered double hydroxide (Co-LDH) counterpart, the bimetallic configuration realizes much enriched, miniaturized, and vertically aligned LDH nanosheets assembled in hollow polyhedral nanoarchitecture, which geometrically benefits the interface exposure for host-guest interactions.

Aggregation-Free Organic Dyes Featuring Spiro[dibenzo[3,4:6,7]cyclohepta[1,2-]quinoxaline-10,9'-fluorene] (SDBQX) for Dye-Sensitized Solar Cells.

Three novel organic dyes coded as , , and featuring spiro[dibenzo[3,4:6,7]cyclohepta[1,2-]quinoxaline-10,9'-fluorene] () moieties are designed to inhibit dye aggregation to improve the performance of dye-sensitized solar cells (DSSCs). The consistent absorption onsets of , , and in solutions and adsorbed on TiO films indicate that these dyes are aggregation-free dyes. Therefore, coadsorption with chenodeoxycholic acid (CDCA) of these three dyes reduces the performance of DSSCs because no inhibition effect for dye aggregation is needed, but, on the contrary, the dye loading amount is reduced after addition of CDCA.

Design of Energetic Materials Based on Asymmetric Oxadiazole.

A new family of asymmetric oxadiazole based energetic compounds were designed. Their electronic structures, heats of formation, detonation properties and stabilities were investigated by density functional theory. The results show that all the designed compounds have high positive heats of formation ranging from 115.

Exploration of High-Energy-Density Materials: Computational Insight into Energetic Derivatives Based on 1,2,4,5-Tetrahydro-1,2,4,5-tetrazine.

Density functional theory was employed to investigate ten 1,2,4,5-tetrahydro-1,2,4,5-tetrazine-based energetic materials. The heats of formation and detonation properties were calculated by isodesmic reactions and Kamlet-Jacobs equations. The thermal stabilities and impact sensitivities were also estimated to give a better understanding of their decomposition mechanism.