Condensed Heterocyclic Compounds Based on 1,10-Phenatroline in the Electrocatalytic Production of Molecular Hydrogen: Effect of Substituents on the Efficiency of the Process

Abstract

Cyclic voltammetry is used to study the electrocatalytic activity in the formation of molecular hydrogen with condensed heterocyclic compounds 1,10-phenatroline and its derivatives 2,9-dimethyl-1,10-phenanthroline and 3,4,7,8-tetramethyl-1,10-phenanthroline using CF₃COOH. It is shown that the efficiency and mechanism of electrocatalysis depend strongly on the nature of the catalyst. Raising the number of methyl substituents in the heterocyclic framework improves the efficiency of the process (to more than the TOF value). Mechanisms of the processes are studied and key intermediates are identified via DFT within the context of the density functional theory (DFT) using the B3LYP hybrid functional in the 6-31++G basis.