Theoretical investigation of efficiency of [Co (PMe₂NPh₂)₂]²⁺ structure as a possible hydrogen evolution catalyst

This study has employed Density Functional Theory (DFT) method to shed light on the hydrogen production path through using [Co (PMe 2 NPh 2 ) 2 ] 2+ catalyst. For this purpose, geometry optimization and Gibbs free energies for all structures participating in reaction have been calculated. So, cobalt presence effect on the production efficiency has been examined. The results of study indicated that the cobalt-based catalyst has a stable intermediate structure in the final step of reaction and could probably rearrange its’ initial structure easily.