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

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 formatio...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2023-08, Vol.97 (8), p.1665-1669
Main Authors: Dolganov, A. V., Klimaeva, L. A., Muryumin, E. E., Yudina, A. D., Zagorodnova, A. S., Tankova, A. V., Boikova, T. V., Kovaleva, Yu. N., Knyazev, A. V.
Format: Article
Language:English
Subjects:
Cations
Chemical Kinetics and Catalysis
Chemistry
Chemistry and Materials Science
Hydrogen
Physical Chemistry
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Summary: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.
ISSN:0036-0244
1531-863X
DOI:10.1134/S003602442308006X