Theoretical Insights into Vinyl Derivatives Adsorption on a Cu(100) Surface

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dc.contributor.author Aguilar-Galindo, Fernando
dc.contributor.author Díaz-Tendero, Sergio
dc.contributor.other UAM. Departamento de Química es_ES
dc.date.accessioned 2019-11-21T11:34:04Z
dc.date.available 2019-11-21T11:34:04Z
dc.date.issued 2018-12-06
dc.identifier.citation Journal of Physical Chemistry C 122.48 (2018): 27301-27313 en_US
dc.identifier.issn 1932-7447 (print) en_US
dc.identifier.issn 1932-7455 (online) en_US
dc.identifier.uri http://hdl.handle.net/10486/689281
dc.description This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06142 en_US
dc.description.abstract Here, we present a thorough theoretical study of the adsorption of acrolein (ACO), acrylonitrile (ACN), and acrylamide (ACA) on Cu(100) surface. For this purpose, we have used the density functional theory, imposing periodic boundary conditions to have a correct description of the electronic band structure of the metal and including dispersion forces through two different schemes: the D2 method of Grimme and the vdW-DF. We have found several adsorption geometries. In all of them, the vinyl group together with the amide (in ACA), ciano (in ACN), and carbonyl (in ACO) groups, is highly involved. The highest adsorption energy is found for acrylamide, followed by acrolein and the lowest for acrylonitrile (depending on the level of theory employed ∼1.2, 1.0, and 0.9 eV, respectively). We show that a strong coupling between the π electronic system (both occupied and virtual orbitals) and the electronic levels of the metal is mainly responsible of the chemisorption. As a consequence, electronic density is transferred from the surface to the molecule, whose carbon atoms acquire a partial sp3 hybridization. Lone-pair orbitals of the cyano, amide, and carbonyl groups also play a role in the interaction. The simulations and following analysis allow to disentangle the nature of the interaction, which can be explained on the basis of a simple chemical picture: donation from the occupied lone pair and π orbitals of the molecule to the surface and backdonation from the surface to the π∗ orbital of the molecule (π-backbonding) en_US
dc.description.sponsorship This work was partially supported by the project CTQ2016-76061-P of the Spanish Ministerio de Economı́a y Competitividad (MINECO). F.A.G. acknowledges the FPI grant associated with the project CTQ2013-43698-P (MINECO). Financial support from the MINECO through the “Marı́a de Maeztu” Program for Units of Excellence in R&D (MDM-2014-0377) is also acknowledged en_US
dc.format.extent 42 pag. en_US
dc.format.mimetype application/pdf en
dc.language.iso eng en
dc.publisher American Chemical Society en_US
dc.relation.ispartof Journal of Physical Chemistry C en_US
dc.rights © 2018 American Chemical Society en_US
dc.subject.other Density functional theory en_US
dc.subject.other Adsorption en_US
dc.subject.other Aldehydes en_US
dc.subject.other Amides en_US
dc.subject.other Artificial intelligence en_US
dc.subject.other Chemical analysis en_US
dc.subject.other Chemical bonds en_US
dc.subject.other Herbicides en_US
dc.subject.other Molecules en_US
dc.subject.other Van der Waals forces en_US
dc.subject.other Dispersion correction en_US
dc.subject.other Functionals en_US
dc.title Theoretical Insights into Vinyl Derivatives Adsorption on a Cu(100) Surface en_US
dc.type article en
dc.subject.eciencia Química es_ES
dc.date.embargoend 2019-12-06
dc.relation.publisherversion https://doi.org/10.1021/acs.jpcc.8b06142 es_ES
dc.identifier.doi 10.1021/acs.jpcc.8b06142 es_ES
dc.identifier.publicationfirstpage 27301 es_ES
dc.identifier.publicationissue 48 es_ES
dc.identifier.publicationlastpage 27313 es_ES
dc.identifier.publicationvolume 122 es_ES
dc.relation.projectID Gobierno de España. CTQ2016-76061-P es_ES
dc.relation.projectID Gobierno de España. CTQ2013-43698-P es_ES
dc.relation.projectID Gobierno de España. MDM-2014-0377 es_ES
dc.type.version info:eu-repo/semantics/acceptedVersion en
dc.rights.accessRights openAccess en
dc.authorUAM Aguilar-Galindo Rodríguez, Fernando (271168)
dc.authorUAM Díaz-Tendero Victoria, Sergio (262857)


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