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dc.contributor.author | Ferre Vilaplana, Adolfo | es_ES |
dc.contributor.author | Herrero, Enrique | es_ES |
dc.date.accessioned | 2017-05-10T11:19:14Z | |
dc.date.available | 2017-05-10T11:19:14Z | |
dc.date.issued | 2016-06-20 | |
dc.identifier.issn | 0013-4686 | |
dc.identifier.uri | http://hdl.handle.net/10251/80815 | |
dc.description.abstract | [EN] To optimize nitrogen-doped graphitic materials as metal-free catalysts for the oxygen reduction reaction mechanisms have to be better understood. Here, the role played by pyridinic nitrogen-dopants in the chemisorption-based activation of the target reaction is revealed. The study is centered on the monodentate chemisorption of molecular oxygen as the first step of the process. Several configurations of unclustrered nitrogen dopants in which there was always a nitrogen dopant in the edge of the material were tested using DFT. A clearly favorable chemisorbed state for molecular oxygen was found when the pyridinic nitrogen-dopant is hydrogenated and located at an armchair edge. The found chemisorbed state is further favored by additional available charge. By contrast, the chemisorbed state of oxygen is much less favorable when the hydrogenated pyridinic nitrogen-dopants are located at zigzag edges. Moreover, it was found that the charge involved in the hydrogenation of pyridinic nitrogen-dopants remains segregated, becoming available for reduction processes. Detailed reasons for the described facts are given, and an integrated model for the target activation mechanism is proposed including graphitic nitrogen-dopants effects. ©2016 Elsevier Ltd. All rights reserved. | es_ES |
dc.description.sponsorship | This work has been financially supported by the MICINN (Spain) (project 2013-44083-P) and Generalitat Valenciana (project PROMETEOII/2014/013). | en_EN |
dc.language | Inglés | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation.ispartof | Electrochimica Acta | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | Graphene | es_ES |
dc.subject | Oxygen reduction reaction | es_ES |
dc.subject | Nitrogen | es_ES |
dc.subject | Edges | es_ES |
dc.subject.classification | LENGUAJES Y SISTEMAS INFORMATICOS | es_ES |
dc.title | Understanding the chemisorption-based activation mechanism of the oxygen reduction reaction on nitrogen-doped graphitic materials | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1016/j.electacta.2016.04.039 | |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//CTQ2013-44083-P/ES/ESTUDIOS AVANZADOS SOBRE LA REACCION DE REDUCCION DE OXIGENO/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/GVA//PROMETEOII%2F2014%2F013/ | es_ES |
dc.rights.accessRights | Abierto | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Instituto Universitario Mixto Tecnológico de Informática - Institut Universitari Mixt Tecnològic d'Informàtica | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Escuela Politécnica Superior de Alcoy - Escola Politècnica Superior d'Alcoi | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Departamento de Sistemas Informáticos y Computación - Departament de Sistemes Informàtics i Computació | es_ES |
dc.description.bibliographicCitation | Ferre Vilaplana, A.; Herrero, E. (2016). Understanding the chemisorption-based activation mechanism of the oxygen reduction reaction on nitrogen-doped graphitic materials. Electrochimica Acta. 204:245-254. https://doi.org/10.1016/j.electacta.2016.04.039 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1016/j.electacta.2016.04.039 | es_ES |
dc.description.upvformatpinicio | 245 | es_ES |
dc.description.upvformatpfin | 254 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 204 | es_ES |
dc.relation.senia | 311040 | es_ES |
dc.contributor.funder | Generalitat Valenciana | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad | es_ES |