Spontaneous generation of hydrogen from water using modified dodecaborate ions.

内容摘要

Efficient hydrogen production from water is a key requirement for a successful hydrogen economy. The dodecaborate anion [B12H12]2- and its derivatives [B12X12]2- (X = F, Cl, Br, I, CN), known for their enhanced stability, have catalytic potential for activating small molecules, such as NH3, CO2, and N2, once a ligand is removed. In this work, we computationally explored the electronic structures of [B12Xn]q (X = Br, I, CN; n = 11, 10; q = 2-, 1-, 0) and the thermodynamics of their interaction with water. We show that, among these, [B12X10]-˙ (X = Br, I) are the most suitable for spontaneous hydrogen generation. A detailed description of the catalytic mechanism is presented.