Oxygen reduction reaction mechanism on a phosporus-doped pyrolyzed graphitic Fe/N/C catalyst
| Autor: | Febdian Rusydi, Dedy H. B. Wicaksono, Hermawan Kresno Dipojono, Fiki T. Akbar, Mohammad Kemal Agusta, Apresio K. Fajrial, Adhitya Gandaryus Saputro |
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| Rok vydání: | 2019 |
| Předmět: |
inorganic chemicals
Dopant Chemistry Doping 02 engineering and technology General Chemistry Associative substitution 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Catalysis 0104 chemical sciences Crystallography Adsorption Materials Chemistry Molecule Density functional theory 0210 nano-technology Pyrolysis |
| Zdroj: | New Journal of Chemistry. 43:11408-11418 |
| ISSN: | 1369-9261 1144-0546 |
| DOI: | 10.1039/c9nj02118c |
| Popis: | The oxygen reduction reaction (ORR) mechanism on the active sites of a phosphorus-doped pyrolyzed Fe/N/C catalyst is examined by using density functional theory based calculations. The introduction of the phosphorus dopant creates three initial possible active sites for the ORR i.e., FeN4, C–N and P-doped sites. In the presence of O2, the P-doped sites become passivated while the rest of the catalyst sites are still functional. The ORR profile for the associative mechanism (the O2 molecule is reduced from its molecular form) on the FeN4 site is practically unaffected by the presence of the neighboring PO site. However, the ORR profile for the dissociative mechanism (the O2 molecule is reduced from its dissociated form) on the FeN4 site is significantly improved as compared to that on the undoped Fe/N/C catalyst system. This phenomenon is mainly induced by the distortion of C–C networks due to the presence of the neighboring FeN4 and PO sites, which leads to the stabilization of the *OH adsorption state on the C atoms next to the FeN4 site. |
| Databáze: | OpenAIRE |
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