Effect of the reaction medium on hydrolysis of sodium borohydride

TL;DR

This study uses DFT calculations to explore how different reaction media influence hydrogen release from sodium borohydride hydrolysis on cobalt catalyst surfaces, highlighting the role of OH radicals.

Contribution

It provides a theoretical analysis of how various environments affect hydrogen decomposition on cobalt surfaces during SBH hydrolysis, identifying the impact of OH radical concentration.

Findings

Activation energy increases with OH radical density.

fcc cobalt surfaces facilitate hydrogen release.

Reaction medium composition significantly influences catalytic efficiency.

Abstract

In this study, the effect of the reaction medium on the initial hydrogen decomposition of the sodium borohydride (SBH) hydrolysis reaction in the presence of the Co catalyst surface has been theoretically investigated using the Castep package program bottomed on DFT. The aim of the research is to distinguish the catalytic effects of fcc cobalt surfaces on the decomposition of hydrogen from SBH and to identify the effects of the environments made by the hydrolysis of H2O at the most efficient the surface on H decomposition. Therefore, the common surface types of the face-centered cobalt crystal were used to determine the effect of fcc surface structure on H extrication from SBH and H2O extrication. The activation energies required for H extrication from SBH on the catalyst surface with the lowest activation barrier were determined for each possible reaction medium containing different density of chemical species. According to our results, the value of activation energy increases as the ratio of OH radicals increases.