A quantum mechanical approach to the oxidation mechanism of graphene oxide (GO)
Elucidation of the reaction mechanism concerning the oxidation above the face and at the edge of a large, oxidized graphene (GO) cluster, namely C80H22O, by molecular oxygen in the first excited state (1Δg) was achieved with quantum mechanical calculations using the ONIOM two-layer method. Oxidation...
| Principais autores: | , , |
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| Formato: | Artigo |
| Idioma: | English |
| Publicado em: |
Elsevier
2024-01-01
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| coleção: | Heliyon |
| Assuntos: | |
| Acesso em linha: | http://www.sciencedirect.com/science/article/pii/S2405844024001038 |