RAS Chemistry & Material ScienceХимическая физика Advances in Chemical Physics

  • ISSN (Print) 0207-401X
  • ISSN (Online) 3034-6126

Quantum chemical simulation of reactions involved in electrically enhanced reduction of nickel and copper nano-oxides with carbon monoxide

PII
10.31857/S0207401X24090037-1
DOI
10.31857/S0207401X24090037
Publication type
Article
Status
Published
Authors
Volume/ Edition
Volume 43 / Issue number 9
Pages
29-34
Abstract
Quantum chemical calculations are performed to determine the heats of reduction with CO of the simplest electrically neutral or electrically charged oxides of nickel (Ni2O2, Ni2O) and copper (Cu2O2, Cu2O). Also calculated are the heats of conversion of neutral or charged copper oxides to active isomers with an O radical. Based on the calculated results, an explanation is proposed for the change in the rates of reduction of nickel and copper nano-oxides with carbon monoxide caused by applying an electrical voltage to the oxides.
Keywords
оксиды никеля и меди, электрическое напряжение восстановление оксидов, окись углерода квантовохимическое моделирование, реакции электрически заряженных оксидов
Date of publication
14.09.2025
Year of publication
2025
Number of purchasers
0
Views
2

References

  1. 1. Гришин М.В., Гатин А.К., Слуцкий В.Г. и др. // Хим. физика. 2020. Т. 39. № 5. С. 84.
  2. 2. Гришин М.В., Гатин А.К., Слуцкий В.Г. и др. // Хим. физика. 2021. Т. 40. № 9. С. 3.
  3. 3. Гришин М.В., Гатин А.К., Слуцкий В.Г. и др. / Хим. физика. 2023. Т. 42. № 1. С. 3.
  4. 4. Гришин М.В., Гатин А.К., Голубев Е.К. и др. // Коллоид. журн. 2023. Т. 85. № 1. С. 19.
  5. 5. Grishin. M. V., Gatin A. K., Kharitonov V. A., et al. // Russ. J. of Phys. Chem. 22. V.16. №2. P.211;
  6. 6. Ozaki T. // Phys. Rev. B. 2003. V. 67. P. 155108.
  7. 7. Ozaki T., Kino H. // Ibid. B. 2004. V. 69. P. 195113.
  8. 8. Dey S., Dhal C.C., Mohan D., Prasad R. // Adv. Compos. Hybrid Mater. 2019. V. 2. P. 626.
  9. 9. Dey S., Metha N.S. // Chem. Eng. J. Adv. 2020. V. 1. 100008.
QR
Translate

Индексирование

Scopus

Scopus

Scopus

Crossref

Scopus

Higher Attestation Commission

At the Ministry of Education and Science of the Russian Federation

Scopus

Scientific Electronic Library