- PII
- 10.31857/S0044453723110158-1
- DOI
- 10.31857/S0044453723110158
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume 97 / Issue number 11
- Pages
- 1547-1555
- Abstract
- DFT modeling is used to calculate the free energy profiles of oxygen reduction in acidic and alkaline media on surfaces of nitrogen-doped graphene rather than defect-free graphene. Both four- and two-electron mechanisms of associative reaction are considered. Calculations are made in the grand canonical ensemble at a fixed electrode potential. It is shown that calculations at a fixed potential differ considerably from ones generally accepted at a fixed surface charge. It is found that the electrocatalytic effect of the nitrogen impurity is associated with an increase in the OOH intermediate’s energy of chemisorption that reduces the energy of the oxygen molecule’s protonation reaction. It is also shown that a nitrogen impurity inhibits the two-electron reaction mechanism in an alkaline medium.
- Keywords
- реакция восстановления кислорода электрокатализ графен азотная примесь
- Date of publication
- 12.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 10
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