Structural Evolution of the Rhodium-Doped Silver Clusters Ag<inf>n</inf>Rh (n ≤ 15) and Their Reactivity toward NO

P. L. Rodríguez-Kessler, Sudip Pan, Elizabeth Florez, José Luis Cabellos, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

5 Citas (Scopus)

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 originalInglés estadounidense
Páginas (desde-hasta)19420-19427
Número de páginas8
PublicaciónJournal of Physical Chemistry C
DOI
EstadoPublicada - 7 sep 2017

Huella dactilar

Rhodium
rhodium
Silver
reactivity
silver
Adsorption
adsorption
Isomers
Electronic properties
Density functional theory
Structural properties
Doping (additives)
Atoms
isomers
density functional theory
energy
electronics
atoms

Citar esto

Rodríguez-Kessler, P. L. ; Pan, Sudip ; Florez, Elizabeth ; Cabellos, José Luis ; Merino, Gabriel. / Structural Evolution of the Rhodium-Doped Silver Clusters Ag<inf>n</inf>Rh (n ≤ 15) and Their Reactivity toward NO. En: Journal of Physical Chemistry C. 2017 ; pp. 19420-19427.
@article{0be0eb0c77974865bf682bba40e95617,
title = "Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO",
abstract = "{\circledC} 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.",
author = "Rodr{\'i}guez-Kessler, {P. L.} and Sudip Pan and Elizabeth Florez and Cabellos, {Jos{\'e} Luis} and Gabriel Merino",
year = "2017",
month = "9",
day = "7",
doi = "10.1021/acs.jpcc.7b05048",
language = "American English",
pages = "19420--19427",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",

}

Structural Evolution of the Rhodium-Doped Silver Clusters Ag<inf>n</inf>Rh (n ≤ 15) and Their Reactivity toward NO. / Rodríguez-Kessler, P. L.; Pan, Sudip; Florez, Elizabeth; Cabellos, José Luis; Merino, Gabriel.

En: Journal of Physical Chemistry C, 07.09.2017, p. 19420-19427.

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

TY - JOUR

T1 - Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO

AU - Rodríguez-Kessler, P. L.

AU - Pan, Sudip

AU - Florez, Elizabeth

AU - Cabellos, José Luis

AU - Merino, Gabriel

PY - 2017/9/7

Y1 - 2017/9/7

N2 - © 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.

AB - © 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.

U2 - 10.1021/acs.jpcc.7b05048

DO - 10.1021/acs.jpcc.7b05048

M3 - Article

SP - 19420

EP - 19427

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

ER -