Oxygen reduction reaction mechanism of N-doped graphene nanoribbons
| Autor: | Haruyuki Matsuyama, Shun-ichi Gomi, Jun Nakamura |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Graphene Process Chemistry and Technology Doping Reaction intermediate Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention Chemical kinetics Crystallography Zigzag law Materials Chemistry Density functional theory Electrical and Electronic Engineering Selectivity Instrumentation Graphene nanoribbons |
| Zdroj: | Journal of Vacuum Science & Technology B. 37:041803 |
| ISSN: | 2166-2754 2166-2746 |
| DOI: | 10.1116/1.5100535 |
| Popis: | The oxygen reduction reaction (ORR) activity for the N-doped graphene nanoribbons with armchair (N-ACGNRs) and zigzag (N-ZZGNRs) edges has been investigated using first-principles calculations within the density functional theory. The values of the maximum electrode potential ( U Max) for each doping site and reaction site of N-ACGNRs and N-ZZGNRs have been calculated. The selectivity for ORR with respect to two pathways, the direct four-electron (4e −) and the two-electron (2e −) pathways, has also been examined. The U Max for N-ZZGNR has a parity dependence with regard to the nitrogen doping site in the vicinity of the zigzag edge: For the even-numbered doping sites from the edge, the values of U Max are larger than 0 V, while for the odd-numbered ones, those become negative. On the other hand, the U Max for N-ACGNR becomes positive for each doping and reaction site. The reaction selectivity for the 4e − pathway appears only in the vicinity of the edges for N-ACGNRs and N-ZZGNRs, because the reaction intermediates adsorb stably on the edge C or π*-localized C atom adjacent to the doped N atom. |
| Databáze: | OpenAIRE |
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