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

dc.creatorRodríguez-Kessler P.L.spa
dc.creatorPan S.spa
dc.creatorFlorez E.spa
dc.creatorCabellos J.L.spa
dc.creatorMerino G.spa
dc.date.accessioned2017-12-19T19:36:41Z
dc.date.available2017-12-19T19:36:41Z
dc.date.created2017
dc.identifier.issn19327447
dc.identifier.urihttp://hdl.handle.net/11407/4250
dc.description.abstractStructural 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.eng
dc.language.isoeng
dc.publisherAmerican Chemical Societyspa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85029376158&doi=10.1021%2facs.jpcc.7b05048&partnerID=40&md5=f446b3c3841d966d659f442e128b9a24spa
dc.sourceScopusspa
dc.titleStructural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NOspa
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.contributor.affiliationRodríguez-Kessler, P.L., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexicospa
dc.contributor.affiliationPan, S., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexicospa
dc.contributor.affiliationFlorez, E., Departamento de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.contributor.affiliationCabellos, J.L., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexicospa
dc.contributor.affiliationMerino, G., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexicospa
dc.identifier.doi10.1021/acs.jpcc.7b05048
dc.subject.keywordAdsorptioneng
dc.subject.keywordBinary alloyseng
dc.subject.keywordDensity functional theoryeng
dc.subject.keywordElectronic propertieseng
dc.subject.keywordIsomerseng
dc.subject.keywordRhodiumeng
dc.subject.keywordAdsorption of noeng
dc.subject.keywordAdsorption siteeng
dc.subject.keywordGrowth algorithmseng
dc.subject.keywordLowest energy structureeng
dc.subject.keywordSilver clustereng
dc.subject.keywordSize-dependent reactivityeng
dc.subject.keywordStable isomerseng
dc.subject.keywordStructural evolutioneng
dc.subject.keywordRhodium alloyseng
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.abstractStructural 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.eng
dc.creator.affiliationDepartamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Apdo. Postal 73, Cordemex, Mérida, Yucatán, Mexicospa
dc.creator.affiliationDepartamento de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.relation.ispartofesJournal of Physical Chemistry Cspa
dc.relation.ispartofesJournal of Physical Chemistry C Volume 121, Issue 35, 7 September 2017, Pages 19420-19427spa
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dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.type.driverinfo:eu-repo/semantics/article
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellínspa
dc.identifier.instnameinstname:Universidad de Medellínspa


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