Studying the Mechanism of the Electrocatalyic Reaction for Producing Molecular Hydrogen Using the N-Methyl-2,4,6-triphenylpyridinyl Cation According to DFT

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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.

About the authors

A. V. Dolganov

Ogareva Mordovian State University

Email: dolganov_sasha@mail.ru
430005, Saransk, Russia

L. A. Klimaeva

Ogareva Mordovian State University

Email: dolganov_sasha@mail.ru
430005, Saransk, Russia

E. E. Muryumin

Ogareva Mordovian State University

Email: dolganov_sasha@mail.ru
430005, Saransk, Russia

A. D. Yudina

Ogareva Mordovian State University

Email: dolganov_sasha@mail.ru
430005, Saransk, Russia

A. S. Zagorodnova

Ogareva Mordovian State University

Email: dolganov_sasha@mail.ru
430005, Saransk, Russia

A. V. Tankova

Ogareva Mordovian State University

Email: dolganov_sasha@mail.ru
430005, Saransk, Russia

T. V. Boikova

Ogareva Mordovian State University

Email: dolganov_sasha@mail.ru
430005, Saransk, Russia

Yu. N. Kovaleva

Ogareva Mordovian State University

Email: dolganov_sasha@mail.ru
430005, Saransk, Russia

A. V. Knyazev

Lobachevsky State University

Author for correspondence.
Email: dolganov_sasha@mail.ru
603105, Nizhny Novgorod, Russia

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Copyright (c) 2023 А.В. Долганов, Л.А. Климаева, Е.Е. Мурюмин, А.Д. Юдина, А.С. Загороднова, А.В. Танкова, Т.В. Бойкова, Ю.Н. Ковалева, А.В. Князев