Outstanding Energy Exchange between Organic Molecules and Metal Surfaces: Decomposition Kinetics of Excited Vinyl Derivatives Driven by the Interaction with a Cu(111) 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 2019-11-22T09:15:21Z
dc.date.available 2019-11-22T09:15:21Z
dc.date.issued 2019-08-15
dc.identifier.citation Journal of Physical Chemistry C 123.32 (2019): 19625-19636 en_US
dc.identifier.issn 1932-7455 (online) en_US
dc.identifier.issn 1932-7447 (print) en_US
dc.identifier.uri http://hdl.handle.net/10486/689302
dc.description This document is the Accepted Manuscript version of a Published Work that appeared in final form in 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.9b04898 en_US
dc.description.abstract Here, we present a thorough theoretical study of the interaction, chemisorption, and thermal decomposition of three vinyl derivatives (acrolein, acrylonitrile, and acrylamide) on a pristine Cu(111) surface. To this, we have carried out density functional theory simulations, including weak van der Waals forces, in the framework of periodic boundary conditions. The results have shown strong anchoring between the molecules and the surface through the vinyl group, with the different functional groups driving molecular orientation. We explain the chemisorption with a simple chemical picture: donation from the occupied lone pair and πorbitals of the molecule to the surface and backdonation from the surface to the π∗ orbital of the molecule (π-backbonding). Ab initio molecular dynamics simulations highlight the efficient energy exchange in excited adsorbed molecules and energy dissipation through the interface, which takes place in a few hundreds of femtoseconds. The study of the dynamics also allows to comprehend the catalytic effect of the chemisorption, which is reflected not only in the larger amount of fragmentation but also in the much richer spectrum of fragments observed with respect to the molecular decomposition in the gas phase en_US
dc.description.sponsorship This work was partially supported by the project CTQ2016-76061-P of the Spanish Ministerio de Economía 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 “María de Maeztu” Program for Units of Excellence in R&D (MDM-2014-0377) is also acknowledged en_US
dc.format.extent 41 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 © 2019 American Chemical Society en_US
dc.subject.other Density functional theory es_ES
dc.subject.other Dispersion correction en_US
dc.subject.other Functionals en_US
dc.subject.other Amides en_US
dc.subject.other Chemisorption en_US
dc.subject.other Descomposition en_US
dc.subject.other Energy dissipation en_US
dc.subject.other Molecular dynamics en_US
dc.subject.other Molecular orientation en_US
dc.subject.other Molecules en_US
dc.subject.other Van der Waals forces en_US
dc.title Outstanding Energy Exchange between Organic Molecules and Metal Surfaces: Decomposition Kinetics of Excited Vinyl Derivatives Driven by the Interaction with a Cu(111) Surface en_US
dc.type article en
dc.subject.eciencia Química es_ES
dc.date.embargoend 2020-08-15
dc.relation.publisherversion https://doi.org/10.1021/acs.jpcc.9b04898 es_ES
dc.identifier.doi 10.1021/acs.jpcc.9b04898 es_ES
dc.identifier.publicationfirstpage 19625 es_ES
dc.identifier.publicationissue 32 es_ES
dc.identifier.publicationlastpage 19636 es_ES
dc.identifier.publicationvolume 123 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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