### Resumen

© 2017 American Chemical Society. Structural properties of AgnRh (n ≤ 15) clusters are investigated using a successive growth algorithm coupled with density functional theory computations. The structures of the clusters are revisited, including a detailed discussion of their electronic properties. In contrast to these previous contributions, the lowest energy structures of the clusters are planar for n = 3-6, while three-dimensional for n = 7 onward. Our present searches identify new lowest energy structures for n = 3-6 and 9-13. The most stable isomers are selected to study the adsorption of NO. The size-dependent reactivity of the clusters indicates that Rh atom acts as a more effective adsorption site for NO than Ag. Since the transition from Rh-exposed to Rh-encapsulated structures occurs at n = 9, the reactivity toward NO for AgnRh clusters with n ≤ 8 is considerably higher than that for the larger homologues. Further, the results show that doping Agnclusters with Rh increases the reactivity toward NO adsorption.

Idioma original | Inglés estadounidense |
---|---|

Páginas (desde-hasta) | 19420-19427 |

Número de páginas | 8 |

Publicación | Journal of Physical Chemistry C |

DOI | |

Estado | Publicada - 7 sep 2017 |

## Huella Profundice en los temas de investigación de 'Structural Evolution of the Rhodium-Doped Silver Clusters Ag<inf>n</inf>Rh (n ≤ 15) and Their Reactivity toward NO'. En conjunto forman una huella única.

## Citar esto

Rodríguez-Kessler, P. L., Pan, S., Florez, E., Cabellos, J. L., & Merino, G. (2017). Structural Evolution of the Rhodium-Doped Silver Clusters Ag<inf>n</inf>Rh (n ≤ 15) and Their Reactivity toward NO.

*Journal of Physical Chemistry C*, 19420-19427. https://doi.org/10.1021/acs.jpcc.7b05048