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dc.contributor.authorJimenez-Orozco C
dc.contributor.authorFigueras M
dc.contributor.authorFlórez E
dc.contributor.authorViñes F
dc.contributor.authorRodriguez J.A
dc.contributor.authorIllas F.
dc.date.accessioned2023-10-24T19:24:59Z
dc.date.available2023-10-24T19:24:59Z
dc.date.created2022
dc.identifier.issn14639076
dc.identifier.urihttp://hdl.handle.net/11407/8028
dc.description.abstractTransition metal carbides are increasingly used as catalysts for the transformation of CO2 into useful chemicals. Recently, the effect of nanostructuring of such carbides has started to gain relevance in tailoring their catalytic capabilities. Catalytic materials based on molybdenum carbide nanoparticles (MoCy) have shown a remarkable ability to bind CO2 at room temperature and to hydrogenate it into oxygenates or light alkanes. However, the involved chemistry is largely unknown. In the present work, a systematic computational study is presented aiming to elucidate the chemistry behind the bonding of CO2 with a representative set of MoCy nanoparticles of increasing size, including stoichiometric and non-stoichiometric cases. The obtained results provide clear trends to tune the catalytic activity of these systems and to move towards more efficient CO2 transformation processes. © 2022 The Royal Society of Chemistryeng
dc.language.isoeng
dc.publisherRoyal Society of Chemistry
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85133612485&doi=10.1039%2fd2cp01143c&partnerID=40&md5=e0da998fd0679f38b08af31d2bb4dcc5
dc.sourcePhys. Chem. Chem. Phys.
dc.sourcePhysical Chemistry Chemical Physicseng
dc.titleEffect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticleseng
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicasspa
dc.type.spaArtículo
dc.identifier.doi10.1039/d2cp01143c
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.affiliationJimenez-Orozco, C., Universidad de Medellín, Facultad de Ciencias Básicas, Grupo de Materiales con Impacto (Mat&mpac), Carrera 87 No 30-65, Medellín, Colombia
dc.affiliationFigueras, M., Universitat de Barcelona, Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), c/Martí i Franquès 1-11, Barcelona, 08028, Spain
dc.affiliationFlórez, E., Universidad de Medellín, Facultad de Ciencias Básicas, Grupo de Materiales con Impacto (Mat&mpac), Carrera 87 No 30-65, Medellín, Colombia
dc.affiliationViñes, F., Universitat de Barcelona, Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), c/Martí i Franquès 1-11, Barcelona, 08028, Spain
dc.affiliationRodriguez, J.A., Brookhaven National Laboratory, Chemistry Division, Upton, NY 11973, United States
dc.affiliationIllas, F., Universitat de Barcelona, Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), c/Martí i Franquès 1-11, Barcelona, 08028, Spain
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dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellín
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.instnameinstname:Universidad de Medellín


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