Fenton-like Reactivity on Fe3O4 Nanozymes Driven by Charge Transfer and Interfacial Water
Magnetite (Fe3O4) nanoparticles, widely recognized as inorganic nanozymes due to their enzyme-like catalytic activity, are emerging as effective heterogeneous catalysts for Fenton-like reactions, in which lattice iron activates hydrogen peroxide (H2O2) to generate reactive oxygen species. While hydr...
| Autores: | , , , , , , , , , |
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| Tipo de documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2026 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositório: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/422501 |
| Acesso em linha: | http://hdl.handle.net/10261/422501 https://api.elsevier.com/content/abstract/scopus_id/105021985817 |
| Access Level: | Acceso aberto |
| Palavra-chave: | density functional theory calculations Fenton‐like catalysis ferryl intermediate magnetite nanoparticles nanozymes |
| Resumo: | Magnetite (Fe3O4) nanoparticles, widely recognized as inorganic nanozymes due to their enzyme-like catalytic activity, are emerging as effective heterogeneous catalysts for Fenton-like reactions, in which lattice iron activates hydrogen peroxide (H2O2) to generate reactive oxygen species. While hydroxyl radicals (•OH) are generally considered the primary reactive species, the underlying mechanism-particularly the possible involvement of a high-valent ferryl intermediate (Fe4+═O)-remains under debate. Here, surface-specific spectroscopy with density functional theory (DFT) calculations is used to elucidate the mechanism of H2O2 activation on Fe3O4(001) surfaces. It is found that •OH production is driven by electron transfer from subsurface Fe2⁺ centers to adsorbed H2O2, accompanied by the transient formation of a ferryl species. Moreover, interfacial water plays an active role in modulating surface reactivity and stabilizing key reaction intermediates. These findings clarify the origin of radical formation in Fe3O4 nanozymes and offer mechanistic insight to guide the rational design of next-generation oxide-based catalysts for environmental and biomedical applications. |
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