- PII
- 10.31857/S0044460X24050123-1
- DOI
- 10.31857/S0044460X24050123
- Publication type
- Article
- Status
- Published
- Authors
- Volume/ Edition
- Volume 94 / Issue number 5
- Pages
- 649-658
- Abstract
- The thermodynamic features and mechanism of the electrocatalytic oxygen reduction reaction were studied using the revPBE0-D3(BJ)/Def2-TZVP method on the example of (6,6)-armchair carbon nanotube doped with a tricoordinated silicon atom and nitrogen atoms of pyridinic and graphitic nature. Irreversible oxidation of the silicon center as a result of the formation of stable oxygen-containing adsorbates was shown. It was found that Si-poisoned structures are capable of participating in the catalysis of the target reaction along two- and four-electron routes at high overpotentials. For a nanotube doped simultaneously with pyridinic and graphitic nitrogens the potential possibility of eliminating the silicon atom from the catalyst composition in the form of orthosilicic acid and the participation of a silicon-free nitrogen-doped framework in the oxygen electroreduction reaction, for which the stage of tautomerization of pyridin-2(1H)-one to pyridin-2-ol is the limiting step was shown.
- Keywords
- Si N-допирование реакция восстановления кислорода углеродные нанотрубки катализаторы квантово-химические расчеты
- Date of publication
- 17.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 7
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