Theoretical calculation of regioselectivity and solvation effects on B-H activation of -carborane guided by directing group.

This study focuses on uncovering the regioselectivity, directing group, ligand, and solvation effect in B-H activation, which was investigated by DFT calculations. The reaction mechanism was investigated in vacuum, and the advantageous reaction pathway and rate-determining step were determined. Furthermore, the solvation effects and the ligand that coordinated with Pd were studied.

Molybdenum disulfide coated nickel-cobalt sulfide with nickel phosphide loading to build hollow core-shell structure for highly efficient photocatalytic hydrogen evolution.

A hollow spherical NiCoS photocatalytic material was prepared with a high HER activity in the dye sensitization system. Then the hollow spherical NiCoS was coated by the sheet-shaped 2D MoS. Through the band gap adjustment, a type-II heterostructure is constructed to move the photogenerated electrons to the outer layer, and part of photogenerated holes migrate to the inner layer, which successfully reduces the degradation rate of the dye sensitizer for slowing down the decay of H evolution rate in the dye sensitization system.