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

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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.

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作者简介

M. Grishin

Semenov Research Center for Chemical Physics, Russian Academy of Sciences

编辑信件的主要联系方式.
Email: grishin@chph.ras.ru
俄罗斯联邦, Moscow 119991

A. Gatin

Semenov Research Center for Chemical Physics, Russian Academy of Sciences

Email: grishin@chph.ras.ru
俄罗斯联邦, Moscow 119991

S. Sarvadii

Semenov Research Center for Chemical Physics, Russian Academy of Sciences

Email: grishin@chph.ras.ru
俄罗斯联邦, Moscow 119991

V. Slutskii

Semenov Research Center for Chemical Physics, Russian Academy of Sciences

Email: grishin@chph.ras.ru
俄罗斯联邦, Moscow 119991

V. Kharitonov

Semenov Research Center for Chemical Physics, Russian Academy of Sciences

Email: grishin@chph.ras.ru
俄罗斯联邦, Moscow 119991

参考

  1. M.V. Grishin, A.K. Gatin, V.G. Slutskii, A.S. Fedotov, V.A. Kharitonov, B.R. Shub. Russian Journal of Physical Chemistry B 14(3), 547(2020). https://doi.org/10.1134/S1990793120020050
  2. M.V. Grishin, A.K. Gatin, V.G. Slutskii, A.S. Fedotov, V.A. Kharitonov, B.R. Shub. Russian Journal of Physical Chemistry B 15(5), 777(2021). https://doi.org/10.1134/S1990793121050031
  3. M.V. Grishin, A.K. Gatin, V.G. Slutskii, A.S. Fedotov, V.A. Kharitonov, B.R. Shub. Russian Journal of Physical Chemistry B 17(1), 49(2023). https://doi.org/10101134/S1990793123010050
  4. M.V. Grishin, A.K. Gatin, E.K. Golubev, N.V. Dokhlikova, S.A. Ozerin, S.Yu. Sarvadii, I.G. Stepanov, V.G. Slutskii, V.A. Kharitonov, B.R. Shub. Colloid Journal. 85, 16(2023). https://doi.org/10.1134/S1061933X22600464
  5. M.V. Grishin, A.K. Gatin, V.A. Kharitonov, S.A. Ozerin, S.Yu. Sarvadii, B.R. Shub. Russian Journal of Physical Chemistry B 16(2), 211(2022). https://doi.org/10.1134/S199079312232001X
  6. T. Ozaki. Phys. Rev. B 67, 155108(2003). https://doi.org/10.1103/PhysRevB.67.155108
  7. T. Ozaki, H. Kino. Phys. Rev. B 69, 195113(2004). https://doi.org/10.1103/PhysRevB.69.195113
  8. S. Dey, C.C. Dhal, D. Mohan, R. Prasad. Advanced Composites and Hybrid Materials. 2, 626 (2019). https://doi.org/10.1007/s42114-019-00126-3
  9. S. Dey, N.S. Metha. Chemical Engineering Journal Advances. 1, 100008(2020). https:/doi.org/10.1016/j.ceja.2020.10008

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2. Fig. 1. Structures of electroneutral, as well as positively and negatively charged nickel oxides Ni2O2 and nickel nitrous oxide Ni2O: gray circles – Ni, white – O. The numbers are distances in angstroms.

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3. Fig. 2. Structures of electroneutral, as well as positively and negatively charged Cu2O2 and Cu2O copper oxides: gray circles are Cu, white circles are O. The numbers are distances in angstroms.

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4. Fig. 3. Structures of electroneutral, as well as positively and negatively charged active isomers with an O-radical for Cu2O2 copper oxide and Cu2O copper oxide: gray circles are Cu, white circles are O. The backs of O-radicals are indicated in bold. Numbers are distances in angstroms.

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