Influence of the zeolite support on the catalytic properties of confined metal clusters: a periodic DFT study of O2 dissociation on Cu-n clusters in CHA
[EN] The catalytic properties of sub-nanometer Cun clusters are modified by interactions with inorganic supports used for their stabilization. In this work, the reactivity towards O2 dissociation of Cu5 and Cu7 clusters confined within the cavities of the CHA zeolite is theoretically investigated by...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Universitat Politècnica de València (UPV) |
| Repositorio: | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| Idioma: | inglés |
| OAI Identifier: | oai:riunet.upv.es:10251/202188 |
| Acceso en línea: | https://riunet.upv.es/handle/10251/202188 |
| Access Level: | acceso abierto |
| Palabra clave: | Catalytic propertie Cluster morphology Zeolite 07.- Asegurar el acceso a energías asequibles, fiables, sostenibles y modernas para todos 08.- Fomentar el crecimiento económico sostenido, inclusivo y sostenible, el empleo pleno y productivo, y el trabajo decente para todos 09.- Desarrollar infraestructuras resilientes, promover la industrialización inclusiva y sostenible, y fomentar la innovación 13.- Tomar medidas urgentes para combatir el cambio climático y sus efectos |
| Sumario: | [EN] The catalytic properties of sub-nanometer Cun clusters are modified by interactions with inorganic supports used for their stabilization. In this work, the reactivity towards O2 dissociation of Cu5 and Cu7 clusters confined within the cavities of the CHA zeolite is theoretically investigated by means of periodic DFT calculations. Increasing the Al content in the zeolite framework not only modifies the cluster morphology, but also leads to a decrease in the electronic density available on the supported Cun clusters, which in turn leads to higher activation energies for O2 dissociation. Together with the cluster size and shape, the Si/Al ratio in the zeolite support appears as a potential parameter to finely tune the stability and oxidation properties of Cu-based catalysts. |
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