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 contr...

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Fecha de publicación:: 2017

Institución:: Universidad de Medellín

Repositorio:: Repositorio UDEM

Idioma:: eng

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repository_id_str
dc.title.spa.fl_str_mv	Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO
title	Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO
spellingShingle	Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO 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
title_short	Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO
title_full	Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO
title_fullStr	Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO
title_full_unstemmed	Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO
title_sort	Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO
dc.contributor.affiliation.spa.fl_str_mv	Rodríguez-Kessler, P.L., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexico Pan, S., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexico Florez, E., Departamento de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia Cabellos, J.L., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexico Merino, G., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexico
dc.subject.keyword.eng.fl_str_mv	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
topic	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
description	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.
publishDate	2017
dc.date.accessioned.none.fl_str_mv	2017-12-19T19:36:41Z
dc.date.available.none.fl_str_mv	2017-12-19T19:36:41Z
dc.date.created.none.fl_str_mv	2017
dc.type.eng.fl_str_mv	Article
dc.type.coarversion.fl_str_mv	http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.coar.fl_str_mv	http://purl.org/coar/resource_type/c_6501 http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.driver.none.fl_str_mv	info:eu-repo/semantics/article
dc.identifier.issn.none.fl_str_mv	19327447
dc.identifier.uri.none.fl_str_mv	http://hdl.handle.net/11407/4250
dc.identifier.doi.none.fl_str_mv	10.1021/acs.jpcc.7b05048
dc.identifier.reponame.spa.fl_str_mv	reponame:Repositorio Institucional Universidad de Medellín
dc.identifier.instname.spa.fl_str_mv	instname:Universidad de Medellín
identifier_str_mv	19327447 10.1021/acs.jpcc.7b05048 reponame:Repositorio Institucional Universidad de Medellín instname:Universidad de Medellín
url	http://hdl.handle.net/11407/4250
dc.language.iso.none.fl_str_mv	eng
language	eng
dc.relation.isversionof.spa.fl_str_mv	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029376158&doi=10.1021%2facs.jpcc.7b05048&partnerID=40&md5=f446b3c3841d966d659f442e128b9a24
dc.relation.ispartofes.spa.fl_str_mv	Journal of Physical Chemistry C Journal of Physical Chemistry C Volume 121, Issue 35, 7 September 2017, Pages 19420-19427
dc.relation.references.spa.fl_str_mv	Adamo, C., & Barone, V. (1999). Toward reliable density functional methods without adjustable parameters: The PBE0 model. Journal of Chemical Physics, 110(13), 6158-6170. Bandyopadhyay, D., & Sen, P. (2010). Density functional investigation of structure and stability of ge n and GenNi (n = 1-20) clusters: Validity of the electron counting rule. Journal of Physical Chemistry A, 114(4), 1835-1842. doi:10.1021/jp905561n Becerril, D., & Noguez, C. (2015). Adsorption of a methylthio radical on silver nanoparticles: Size dependence. Journal of Physical Chemistry C, 119(20), 10824-10835. doi:10.1021/jp509727q Bernhardt, T. M., Socaciu-Siebert, L. D., Hagen, J., & Wöste, L. (2005). Size and composition dependence in CO oxidation reaction on small free gold, silver, and binary silver-gold cluster anions. Applied Catalysis A: General, 291(1-2), 170-178. doi:10.1016/j.apcata.2005.02.041 Chen, M., Dyer, J. E., Li, K., & Dixon, D. A. (2013). Prediction of structures and atomization energies of small silver clusters, (ag)n, n < 100. Journal of Physical Chemistry A, 117(34), 8298-8313. doi:10.1021/jp404493w Dong, R., Chen, X., Zhao, H., Wang, X., Shu, H., Ding, Z., & Wei, L. (2011). Structural, electronic and magnetic properties of AgnFe clusters (n ≤ 15): Local magnetic moment interacting with delocalized electrons. Journal of Physics B: Atomic, Molecular and Optical Physics, 44(3) doi:10.1088/0953-4075/44/3/035102 Duarte, H. A., & Salahub, D. R. (1999). NO adsorption on pd clusters. A density functional study. Topics in Catalysis, 9(3-4), 123-133. Fournier, R. (2001). Theoretical study of the structure of silver clusters. Journal of Chemical Physics, 115(5), 2165-2177. doi:10.1063/1.1383288 Frisch, M. J. (2009). Gaussian 09. Gong, X., Ju, W., Li, T., Feng, Z., & Wang, Y. (2015). Spin–orbit splitting and magnetism of icosahedral M@Ag12 clusters (M = 3d and 4d atoms). Journal of Cluster Science, 26(3), 759-773. doi:10.1007/s10876-014-0737-x Grönbeck, H., Hellman, A., & Gavrin, A. (2007). Structural, energetic, and vibrational properties of NOx adsorption on agn, n = 1-8. Journal of Physical Chemistry A, 111(27), 6062-6067. doi:10.1021/jp071117d Gutsev, G. L., Mochena, M. D., Johnson, E., & Bauschlicher Jr., C. W. (2006). Dissociative and associative attachment of NO to iron clusters. Journal of Chemical Physics, 125(19) doi:10.1063/1.2378831 Harb, M., Rabilloud, F., Simon, D., Rydlo, A., Lecoultre, S., Conus, F., . . . Félix, C. (2008). Optical absorption of small silver clusters: Agn, (n=4-22). Journal of Chemical Physics, 129(19) doi:10.1063/1.3013557 Harding, D., Mackenzie, S. R., & Walsh, T. R. (2006). Structural isomers and reactivity for Rh6 and rhe 6+. Journal of Physical Chemistry B, 110(37), 18272-18277. doi:10.1021/jp062603o Hirabayashi, S., & Ichihashi, M. (2016). Reactions of ti- and V-doped cu cluster cations with nitric oxide and oxygen: Size dependence and preferential NO adsorption. Journal of Physical Chemistry A, 120(10), 1637-1643. doi:10.1021/acs.jpca.6b00206 Hohenberg, P., & Kohn, W. (1964). Inhomogeneous electron gas. Physical Review, 136(3B), B864-B871. doi:10.1103/PhysRev.136.B864 Itoh, M., Kumar, V., Adschiri, T., & Kawazoe, Y. (2009). Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2≤N≤75. Journal of Chemical Physics, 131(17) doi:10.1063/1.3187934 Jackschath, C., Rabin, I., & Schulze, W. (1992). Electron impact ionization of silver clusters agn, n≦36. Zeitschrift Für Physik D Atoms, Molecules and Clusters, 22(2), 517-520. doi:10.1007/BF01426093 Janssens, E., Neukermans, S., Nguyen, H. M. T., Nguyen, M. T., & Lievens, P. (2005). Quenching of the magnetic moment of a transition metal dopant in silver clusters. Physical Review Letters, 94(11) doi:10.1103/PhysRevLett.94.113401 Janssens, E., Neukermans, S., Wang, X., Veldeman, N., Silverans, R. E., & Lievens, P. (2005). Stability patterns of transition metal doped silver clusters: Dopant- and size-dependent electron delocalization.European Physical Journal D, 34(1-3), 23-27. doi:10.1140/epjd/e2005-00106-9 Jensen, W. B. (2005). The origin of the 18-electron rule. Journal of Chemical Education, 82(1), 28. Jin, Y., Maroulis, G., Kuang, X., Ding, L., Lu, C., Wang, J., . . . Ju, M. (2015). Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: SnQ (n = 3-20, Q = 0, ±1). Physical Chemistry Chemical Physics, 17(20), 13590-13597. doi:10.1039/c5cp00728c Jin, Y., Tian, Y., Kuang, X., Zhang, C., Lu, C., Wang, J., . . . Ju, M. (2015). Ab initio search for global minimum structures of pure and boron doped silver clusters. 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rights_invalid_str_mv	http://purl.org/coar/access_right/c_16ec
dc.publisher.spa.fl_str_mv	American Chemical Society
dc.publisher.faculty.spa.fl_str_mv	Facultad de Ciencias Básicas
dc.source.spa.fl_str_mv	Scopus
institution	Universidad de Medellín
repository.name.fl_str_mv	Repositorio Institucional Universidad de Medellin
repository.mail.fl_str_mv	repositorio@udem.edu.co
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spelling	2017-12-19T19:36:41Z2017-12-19T19:36:41Z201719327447http://hdl.handle.net/11407/425010.1021/acs.jpcc.7b05048reponame:Repositorio Institucional Universidad de Medellíninstname:Universidad de MedellínStructural 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.engAmerican Chemical SocietyFacultad de Ciencias Básicashttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85029376158&doi=10.1021%2facs.jpcc.7b05048&partnerID=40&md5=f446b3c3841d966d659f442e128b9a24Journal of Physical Chemistry CJournal of Physical Chemistry C Volume 121, Issue 35, 7 September 2017, Pages 19420-19427Adamo, C., & Barone, V. (1999). Toward reliable density functional methods without adjustable parameters: The PBE0 model. Journal of Chemical Physics, 110(13), 6158-6170.Bandyopadhyay, D., & Sen, P. (2010). Density functional investigation of structure and stability of ge n and GenNi (n = 1-20) clusters: Validity of the electron counting rule. Journal of Physical Chemistry A, 114(4), 1835-1842. doi:10.1021/jp905561nBecerril, D., & Noguez, C. (2015). Adsorption of a methylthio radical on silver nanoparticles: Size dependence. Journal of Physical Chemistry C, 119(20), 10824-10835. doi:10.1021/jp509727qBernhardt, T. M., Socaciu-Siebert, L. D., Hagen, J., & Wöste, L. (2005). Size and composition dependence in CO oxidation reaction on small free gold, silver, and binary silver-gold cluster anions. Applied Catalysis A: General, 291(1-2), 170-178. doi:10.1016/j.apcata.2005.02.041Chen, M., Dyer, J. E., Li, K., & Dixon, D. A. (2013). Prediction of structures and atomization energies of small silver clusters, (ag)n, n < 100. Journal of Physical Chemistry A, 117(34), 8298-8313. doi:10.1021/jp404493wDong, R., Chen, X., Zhao, H., Wang, X., Shu, H., Ding, Z., & Wei, L. (2011). Structural, electronic and magnetic properties of AgnFe clusters (n ≤ 15): Local magnetic moment interacting with delocalized electrons. Journal of Physics B: Atomic, Molecular and Optical Physics, 44(3) doi:10.1088/0953-4075/44/3/035102Duarte, H. A., & Salahub, D. R. (1999). NO adsorption on pd clusters. A density functional study. Topics in Catalysis, 9(3-4), 123-133.Fournier, R. (2001). Theoretical study of the structure of silver clusters. Journal of Chemical Physics, 115(5), 2165-2177. doi:10.1063/1.1383288Frisch, M. J. (2009). Gaussian 09.Gong, X., Ju, W., Li, T., Feng, Z., & Wang, Y. (2015). Spin–orbit splitting and magnetism of icosahedral M@Ag12 clusters (M = 3d and 4d atoms). Journal of Cluster Science, 26(3), 759-773. doi:10.1007/s10876-014-0737-xGrönbeck, H., Hellman, A., & Gavrin, A. (2007). Structural, energetic, and vibrational properties of NOx adsorption on agn, n = 1-8. Journal of Physical Chemistry A, 111(27), 6062-6067. doi:10.1021/jp071117dGutsev, G. L., Mochena, M. D., Johnson, E., & Bauschlicher Jr., C. W. (2006). Dissociative and associative attachment of NO to iron clusters. Journal of Chemical Physics, 125(19) doi:10.1063/1.2378831Harb, M., Rabilloud, F., Simon, D., Rydlo, A., Lecoultre, S., Conus, F., . . . Félix, C. (2008). Optical absorption of small silver clusters: Agn, (n=4-22). Journal of Chemical Physics, 129(19) doi:10.1063/1.3013557Harding, D., Mackenzie, S. R., & Walsh, T. R. (2006). Structural isomers and reactivity for Rh6 and rhe 6+. Journal of Physical Chemistry B, 110(37), 18272-18277. doi:10.1021/jp062603oHirabayashi, S., & Ichihashi, M. (2016). Reactions of ti- and V-doped cu cluster cations with nitric oxide and oxygen: Size dependence and preferential NO adsorption. Journal of Physical Chemistry A, 120(10), 1637-1643. doi:10.1021/acs.jpca.6b00206Hohenberg, P., & Kohn, W. (1964). Inhomogeneous electron gas. 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Journal of Physical Chemistry A, 120(24), 4231-4240. doi:10.1021/acs.jpca.6b03467ScopusStructural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NOArticleinfo:eu-repo/semantics/articlehttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Rodríguez-Kessler, P.L., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, MexicoPan, S., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, MexicoFlorez, E., Departamento de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, ColombiaCabellos, J.L., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, MexicoMerino, G., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, MexicoRodríguez-Kessler P.L.Pan S.Florez E.Cabellos J.L.Merino G.Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, MexicoDepartamento de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, ColombiaAdsorptionBinary alloysDensity functional theoryElectronic propertiesIsomersRhodiumAdsorption of noAdsorption siteGrowth algorithmsLowest energy structureSilver clusterSize-dependent reactivityStable isomersStructural evolutionRhodium alloysStructural 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.http://purl.org/coar/access_right/c_16ec11407/4250oai:repository.udem.edu.co:11407/42502020-05-27 16:26:52.366Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co

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

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