Studying the mechanism of hydrogen production through the HO radical capture reaction of the anion BH4−

Abstract

Background

The tetrahydroborate anion (${\text{BH}}_4^{-}$) in the T_d symmetry group is recognized as a prominent hydrogen carrier, participating in diverse reactions for hydrogen gas production. This study aims to evaluate the hydrogen-generating mechanism and kinetics of the ${\text{BH}}_4^{-}$ + HO^• reactions using Density Functional Theory (DFT) analysis.

Methods

By employing the M06-2X/6-311++G(d,p) method, optimized structures and electronic properties of ${\text{BH}}_4^{-}$, as well as potential intermediates and transition states in the reaction, were investigated. Additionally, the solvent effect on the reaction mechanism was taken into account through the utilization of solvation model density (SMD). The rate constants were calculated within the framework of Transition State Theory (TST).

Significant Findings

This research elucidates the complex processes involved in hydrogen generation from the interaction between ${\text{BH}}_4^{-}$ and HO^•, providing insights valuable for various applications in biotechnology and hydrogen energy technologies