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Fernández, E.; Boronat Zaragoza, M.; Corma Canós, A. (2022). The 2D or 3D morphology of sub-nanometer Cu-5 and Cu-8 clusters changes the mechanism of CO oxidation. Physical Chemistry Chemical Physics. 24(7):4504-4514. https://doi.org/10.1039/d1cp05166k
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/199022
Título: | The 2D or 3D morphology of sub-nanometer Cu-5 and Cu-8 clusters changes the mechanism of CO oxidation | |
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[EN] The mechanism of the CO oxidation reaction catalysed by planar Cu-5, three dimensional (3D) Cu-5, and 3D Cu-8 clusters is theoretically investigated at the B3PW91/Def2TZVP level. All three clusters are able to catalyse ...[+]
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Derechos de uso: | Reserva de todos los derechos | |
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Versión del editor: | https://doi.org/10.1039/d1cp05166k | |
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This work was supported by the Spanish Government through ``Severo Ochoa Program'' (SEV-2016-0683), MAT2017-82288-C21-P and MCIN PID2020-112590GB-C21. We thank Red Espan~ola de Supercomputacio ' n (RES) and Centre de Ca`lcul ...[+]
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