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dc.contributorFacultad de Ciencias. Centro de Nanotecnología Aplicada (CNAP)es
Autordc.contributor.authorWrighton-Araneda, Kerry
Autordc.contributor.authorValdebenito, Cristian
Autordc.contributor.authorCamarada, María B. [Chile. Universidad Mayor. Facultad de Ciencias, Centro de Nanotecnología Aplicada]
Autordc.contributor.authorAbarca, Gabriel
Autordc.contributor.authorCortés-Arriagada, Diego
Fecha registrodc.date.accessioned2021-02-16T22:07:31Z
Fecha disponibledc.date.available2021-02-16T22:07:31Z
Año de Publicacióndc.date.issued2020-07-15
dc.identifier.citationWrighton-Araneda, K., Valdebenito, C., Camarada, M. B., Abarca, G., & Cortés-Arriagada, D. (2020). Interaction of supported ionic liquids phases onto copper nanoparticles: A DFT study. Journal of Molecular Liquids, 310, 113089.es
dc.identifier.issn0167-7322
dc.identifier.issneISSN: 1873-3166
URL directadc.identifier.urihttp://repositorio.umayor.cl/xmlui/handle/sibum/7355
URL directadc.identifier.urihttps://doi.org/10.1016/j.molliq.2020.113089
URL directadc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S0167732220311041
Resumendc.description.abstractThe interaction between Supported Ionic Liquids Phases (SILPs) based on triazole and copper nanoparticles was investigated using density functional theory calculations. Three triazolium cations (T1(+), T2(+), and T3(+)) and four anions (I-, BF4-, PF6-, and NTf2-) were considered to form the Cu@SILP complexes. It is shown that the anion adsorption onto copper nanoparticles is favored compared to the cation adsorption. The Cu@SILP interaction is governed by coordinate covalent bonds, which can be modulated with chemical substitution on the triazole ring in the position of N1 and N3, including electron-rich groups. However, the stronger adsorption is observed for Cu@(I)SILP1 complex, which presents the more electron-rich triazole and the higher adsorption value of SILP onto Cu surface (5.18 eV). The surface modification allows us to change the properties of the complexes, where tuning properties using different anions generates a coarse change, while fine-tune can be achieved through chemical modification of a triazolium ring. (C) 2020 Elsevier B.V. All rights reserved.es
dc.description.sponsorshipD.C-A thanks the financial support of the CONICYT/FONDECYT project #11170289 and the computational resources through the CONICYT/FONDEQUIP project EQM180180. Project supported by the Fund of Scientific and Technological Equipment, year 2018, code L31804, Universidad Tecnologica Metropolitana. Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). G. Abarca thanks FONDECYT Iniciacion 11170879 and Project Anillo ACT192175. M.B.C thanks FONDECYT Regular 1180023.es
dc.format.extent11 p., PDFes
Idiomadc.language.isoen_USes
Editordc.publisherElsevieres
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chilees
dc.sourceJournal of Molecular Liquids, Volume 310, 15 July 2020, Pages 113089
Materiadc.subjectENERGY DECOMPOSITION ANALYSISes
Materiadc.subjectMOLECULAR-ORBITAL METHODSes
Materiadc.subjectCORROSION-INHIBITORes
Materiadc.subjectPALLADIUM NANOPARTICLESes
Materiadc.subjectCATALYTIC-ACTIVITYes
Materiadc.subjectCU NANOPARTICLESes
Materiadc.subjectADSORPTIONes
Materiadc.subjectHYDROGENATIONes
Materiadc.subjectSTABILIZATIONes
Materiadc.subjectGRAPHENEes
Titulodc.titleInteraction of supported ionic liquids phases onto copper nanoparticles: A DFT studyes
Tipo Documentodc.typeArtículo o Paperes
umayor.facultadCIENCIAS
umayor.indizadorCOTes
umayor.politicas.sherpa/romeoLicence CC BY-ND 4.0. Disponible en: https://v2.sherpa.ac.uk/id/publication/14013es
umayor.indexadoWeb of Sciencees
umayor.indexadoWOS:000538635300061
dc.identifier.doi10.1016/j.molliq.2020.113089
umayor.indicadores.wos-(cuartil)Q1
umayor.indicadores.scopus-(scimago-sjr)SCIMAGO/ INDICE H: 96 H
umayor.indicadores.scopus-(scimago-sjr)SJR 0.88


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