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

Cover Page

Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

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

References

  1. Hua W., Sun H.-H., Xu F. et al. // Rare Met. 2020. V. 39. № 4. P. 335. https://doi.org/10.1007/s12598-020-01384-7
  2. Weng C., Ren J., Yuan Z. // ChemSusChem. 2020. V. 13. № 13. P. 3357. https://doi.org/10.1002/cssc.202000416
  3. Niu S., Cai J., Wang G. // Nano Res. 2021. V. 14 № 6. P. 1985. https://doi.org/10.1007/s12274-020-3249-z
  4. Liu Y., Huo J., Guo J. et al. // Front. Chem. 2020. V. 8. P. 426. https://doi.org/10.3389/fchem.2020.00426
  5. Zhang X., Jia F., Song S. // Chem. Engineering Journal. 2021. V. 405. P. 127013. https://doi.org/10.1016/j.cej.2020.127013
  6. Xiong B., Chen L., Shi J. // ACS Catal. 2018. V. 8. № 4. P. 3688. https://doi.org/10.1021/acscatal.7b04286
  7. McKone J.R., Marinescu S.C., Brunschwig B.S. et al. // Chem. Sci. 2014. V. 5. № 3. P. 865. https://doi.org/10.1039/C3SC51711J
  8. Hosseini S.R., Ghasemi S., Ghasemi. S.A. // Chemistry Select. 2019. V. 4. № 23. P. 6854.https://doi.org/10.1002/slct.201901419
  9. Belhadj H., Messaoudi Y., Khelladi M.R. et al. // Intern. J. of Hydrogen Energy. 2022. V. 47. № 46. P. 20129.https://doi.org/10.1016/j.ijhydene.2022.04.151
  10. Gao X., Deng H., Dai Q. et al. // Catalysts. 2021. V. 12. № 1. P. 2.https://doi.org/10.3390/catal12010002
  11. Das M., Khan Z.B., Biswas A. et al. // Inorg. Chem. 2022. V. 61. № 45. P. 18253.https://doi.org/10.1021/acs.inorgchem.2c03074
  12. Zhao Y., Zhang J., Zhang W. et al. // Intern. J. of Hydrogen Energy. 2021. V. 46. № 72. P. 35550.https://doi.org/10.1016/j.ijhydene.2021.03.085
  13. Sun H., Xu X., Song Y. et al. // Adv. Funct. Mater. 2021. V. 31. № 16. P. 2009779.https://doi.org/10.1002/adfm.202009779
  14. Turner J.A. // Science. 2004. V. 305. № 5686. P. 972.https://doi.org/10.1126/science.1103197
  15. Lewis N.S., Nocera D.G. // Proc. Natl. Acad. Sci. U.S.A. 2006. V. 103. № 43. P. 15729.https://doi.org/10.1073/pnas.0603395103
  16. Afgan N.H., Veziroglu A., Carvalho M.G. // Intern. J. of Hydrogen Energy. 2007. V. 32. № 15. P. 3183.https://doi.org/10.1016/j.ijhydene.2007.04.045
  17. Simmons T.R., Berggren G., Bacchi M. et al. // Coordination Chemistry Reviews. 2014. V. 270. P. 127.https://doi.org/10.1016/j.ccr.2013.12.018
  18. Frey M. // ChemBioChem. 2002. V. 3. P. 153.https://doi.org/10.1002/1439-7633(20020301)3:2/3<153: :AID-CBIC153>3.0.CO;2-B
  19. Cracknell J.A., Vincent K.A., Armstrong F.A. // Chem. Rev. 2008. V. 108. № 7. P. 2439.https://doi.org/10.1021/cr0680639
  20. Gloaguen F., Rauchfuss T.B. // Chem. Soc. Rev. 2009. V. 38. № 1. P. 100.https://doi.org/10.1039/B801796B
  21. Rakowski D., Dubois D.L. // Acc. Chem. Res. 2009. V. 42. № 12. P. 1974.https://doi.org/10.1021/ar900110c
  22. Wang M., Chen L., Sun L. // Energy Environ. Sci. 2012. V. 5. № 5. P. 6763.https://doi.org/10.1039/c2ee03309g
  23. Thoi V.S., Sun Y., Long J.R. et al. // Chem. Soc. Rev. 2013. V. 42. № 6. P. 2388.https://doi.org/10.1039/C2CS35272A
  24. Dolganov A.V., Tarasova O.V., Moiseeva D.N. et al. // Intern. J. of Hydrogen Energy. 2016. V. 41. № 22. P. 9312.https://doi.org/10.1016/j.ijhydene.2016.03.131
  25. Artero V., Chavarot-Kerlidou M., Fontecave M. // Angew. Chem. Int. Ed. 2011. V. 50. № 32. P. 7238.https://doi.org/10.1002/anie.201007987
  26. Ganz O.Yu., Klimaeva L.A., Chugunov D.B. et al. // Russ. J. Phys. Chem. 2022. V. 96. № 5. P. 954.https://doi.org/10.1134/S0036024422050120
  27. Klimaeva L.A., Ganz O.Yu., Chugunov D.B. et al. // Ibid. 2022. V. 96. № 5. P. 958.https://doi.org/10.1134/S0036024422050156
  28. Dolganov A.V., Chernyaeva O.Y., Kostryukov S.G. et al. // Intern. J. of Hydrogen Energy 2020. V. 45. № 1. P. 501.https://doi.org/10.1016/j.ijhydene.2019.10.175
  29. Dolganov A.V., Tanaseichuk B.S., Yurova V.Yu. et al. // Intern. J. of Hydrogen Energy 2019. V. 44. № 39. P. 21495.https://doi.org/10.1016/j.ijhydene.2019.06.067
  30. Zyubin A.S., Zyubina T.S., Sanginov E.A. et al. // Russ. J. Phys. Chem. 2020. V. 94. № 5. P. 901.https://doi.org/10.1134/S0036024420050325
  31. Kuz’mina I.A., Vkova M.A., Kuz’mina K.I. et al. // Ibid. 2019. V. 93 № 6. P. 1206.https://doi.org/10.1134/S0036024419060165
  32. Khatuntseva E.A., Krest’yaninov M.A., Fedorova, I.V. et al. // Russ. J. Phys. Chem. 2015. V. 89. № 12. P. 248. https://doi.org/10.1134/S003602441512016X
  33. Stephens P.J., Devlin F.J., Chabalowski C.F. et al. // J. Phys. Chem. 1994. V. 98 № 45. P. 11623.https://doi.org/10.1021/j100096a001
  34. Ditchfield R., Hehre W.J., Pople J.A. // The J. of Chem. Phys. 1971. V. 54. № 2. P. 724.https://doi.org/10.1063/1.1674902
  35. Schmidt M.W., Baldridge K.K., Boatz J.A. et al. // J. Comput. Chem. 1993. V. 14. № 11. P. 1347.https://doi.org/10.1002/jcc.540141112
  36. Baik M.-H., Friesner R.A. // J. Phys. Chem. A 2002. V. 106. № 32. P. 7407.https://doi.org/10.1021/jp025853n

Supplementary files

Supplementary Files
Action
1. JATS XML
Download
2.

Download (75KB)
Indexing metadata
3.

Download (103KB)
Indexing metadata
4.

Download (31KB)
Indexing metadata
5.

Download (22KB)
Indexing metadata

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