Affiliation:
1. Ogareva Mordovian State University
2. Lobachevsky State University
Abstract
DFT is used to study thermodynamic aspects of the mechanism of the electrocatalytic formation of molecular hydrogen using N-methyl-2,4,6-triphenylpyridinyl cations. A structural and energetic analysis of the corresponding intermediate products is performed. It is shown that electrocatalytic formation proceeds through a stage of forming C2-protonated radical cations and their subsequent reduction.
Publisher
The Russian Academy of Sciences