Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO

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 Agn clusters with Rh increases the reactivity toward NO adsorption. © 2017 American Chemical Society.

• Fecha de publicación: 2017
• Institución: Universidad de Medellín
• Repositorio: Repositorio UDEM
• Idioma: eng
• OAI Identifier: oai:repository.udem.edu.co:11407/4250
• Acceso en línea: http://hdl.handle.net/11407/4250
• Palabra clave: Adsorption; Binary alloys; Density functional theory; Electronic properties; Isomers; Rhodium; Adsorption of no; Adsorption site; Growth algorithms; Lowest energy structure; Silver cluster; Size-dependent reactivity; Stable isomers; Structural evolution; Rhodium alloys
• License: http://purl.org/coar/access_right/c_16ec