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CO2 activation on small Cu-Ni and Cu-Pd bimetallic clusters

dc.creatorAlvarez-Garcia A.
dc.creatorFlórez E.
dc.creatorMoreno A.
dc.creatorJimenez-Orozco C.
dc.date2019
dc.date.accessioned2020-04-29T14:54:00Z
dc.date.available2020-04-29T14:54:00Z
dc.identifier.issn24688231
dc.identifier.urihttp://hdl.handle.net/11407/5783
dc.descriptionThe use of CO2 to produce methanol is a reaction of growing interest, where bimetallic Cu-M catalysts become relevant as an alternative to the known Cu/Zn/Al2O3 catalyst. However, there is a lack in the understanding of bimetallic systems at atomic label and its capability towards CO2 activation, a key step in CO2 valorization. In this work, Cu-Pd and Cu-Ni small clusters are studied using DFT. Among the evaluated bimetallic systems, the binding of CO2 on Cu3Pd has the highest thermodynamics stability (28.82 kcal/mol) and the lowest energy barrier (40.91 kcal/mol). The activation energy for the dissociation of CO2 (CO2
dc.description? CO
dc.description+ O
dc.description) follows the trend: Cu4 < Cu3Pd < Pd4 < CuPd3 < Cu2Pd2. Therefore, the ideal composition in terms of adsorption energy and activation barrier is the Cu3Pd bimetallic system. The interaction O-M is weak while C-M is responsible of the binding, a charge migration from cluster to CO2 was seen, and the band around 1150 cm?1 in the IR was only found in activated CO2. The results of this work indicate that the Cu3Pd cluster has catalytic potential towards CO2 activation and dissociation, opening the doors to explore further the Cu3Pd system both theoretically and experimentally. © 2019 Elsevier B.V.
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85076548106&doi=10.1016%2fj.mcat.2019.110733&partnerID=40&md5=48ea618c59aea3e280a50468d2b0783e
dc.sourceMolecular Catalysis
dc.subjectBimetallic
dc.subjectCatalysis
dc.subjectCluster
dc.subjectCO2
dc.subjectHydrogenation
dc.subjectActivation energy
dc.subjectBinding energy
dc.subjectCarbon dioxide
dc.subjectCatalysis
dc.subjectCatalysts
dc.subjectDissociation
dc.subjectHydrogenation
dc.subjectThermodynamics
dc.subjectActivation barriers
dc.subjectAdsorption energies
dc.subjectBimetallic
dc.subjectBimetallic clusters
dc.subjectBimetallic systems
dc.subjectCatalytic potential
dc.subjectCharge migration
dc.subjectCluster
dc.subjectBinary alloys
dc.titleCO2 activation on small Cu-Ni and Cu-Pd bimetallic clusters
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programFacultad de Ciencias Básicas
dc.identifier.doi10.1016/j.mcat.2019.110733
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationAlvarez-Garcia, A., Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia, Calle 70 No. 52-21, Medellín, Colombia; Flórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 No 30-65, Medellín, Colombia; Moreno, A., Química de Recursos Energéticos y Medio Ambiente, Instituto de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia, Calle 70 No. 52-21, Medellín, Colombia; Jimenez-Orozco, C., Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 No 30-65, Medellín, Colombia
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