dc.creator | Quintanilla, A. | es |
dc.creator | Vega, G. | es |
dc.creator | Carbajo, J. | es |
dc.creator | Casas, J. A. | es |
dc.creator | Lei, Y. | es |
dc.creator | Fujisawa, K. | es |
dc.creator | Fernández Sanz, Javier | es |
dc.date.accessioned | 2022-12-21T11:21:39Z | |
dc.date.available | 2022-12-21T11:21:39Z | |
dc.date.issued | 2021 | |
dc.identifier.citation | Quintanilla, A., Vega, G., Carbajo, J., Casas, J.A., Lei, Y., Fujisawa, K. y Fernández Sanz, J. (2021). Understanding the active sites of boron nitride for CWPO: An experimental and computational approach. Chemical Engineering Journal, 406, 126846. https://doi.org/10.1016/j.cej.2020.126846. | |
dc.identifier.issn | 1385-8947 | es |
dc.identifier.uri | https://hdl.handle.net/11441/140719 | |
dc.description.abstract | Hexagonal boron nitride (h-BN) has been explored as a catalyst for degrading persistent organic pollutants in
wastewater by Catalytic Wet Peroxide Oxidation (CWPO). Herein, the superior activity of the h-BN on the phenol
degradation (model pollutant) compared to other metal-free catalysts, such as carbon-based ones, and the lower
selectivity to CO encourage the potential application of h-BN catalysts in CWPO processes. Through a combined
density functional theory calculations, experimental reactions and catalyst characterization approach, a com-
prehensive study on the reaction mechanism has been conducted. According to this, only defected B atoms in the
h-BN layer, protonated as B-(OH2)+, decompose the hydrogen peroxide into highly reactive hydroxyl radicals.
The radical species diffuse towards inner h-BN regions and react with the phenol adsorbed by π-π interaction on
the h-BN surface. Oxidation by-products cause carbonaceous deposits and progressive deactivation of the h-BN
catalyst that can be directly regenerated by burning off in air. | es |
dc.description.sponsorship | Comunidad de Madrid-S2018/EMT-4341 | es |
dc.description.sponsorship | Ministerio de Ciencia e Innovación y Agencia Estatal de Investigación de España, y fondos FEDER de la Unión Europea (MCIU/AEI/FEDER, UE)-RTI2018-095052-B-I00 | es |
dc.description.sponsorship | Ministerio de Ciencia e Innovación de España y EU-FEDER-PID2019-106871 GB-I00 | es |
dc.description.sponsorship | Junta de Andalucía-FEDER-US-1381410 | es |
dc.description.sponsorship | Comunidad de Madrid-PEJD-2018-PRE/AMB-9019 | es |
dc.format | application/pdf | es |
dc.format.extent | 11 p. | es |
dc.language.iso | eng | es |
dc.publisher | Elsevier | es |
dc.relation.ispartof | Chemical Engineering Journal, 406, 126846. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Boron nitride | es |
dc.subject | Density functional theory | es |
dc.subject | Hydrogen peroxide | es |
dc.subject | Wastewater treatment | es |
dc.subject | Advanced oxidation processes | es |
dc.title | Understanding the active sites of boron nitride for CWPO: An experimental and computational approach | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/acceptedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | S2018/EMT-4341 | es |
dc.relation.projectID | RTI2018-095052-B-I00 | es |
dc.relation.projectID | PID2019-106871 GB-I00 | es |
dc.relation.projectID | US-1381410 | es |
dc.relation.projectID | PEJD-2018-PRE/AMB-9019 | es |
dc.relation.publisherversion | https://doi.org/10.1016/j.cej.2020.126846 | es |
dc.identifier.doi | 10.1016/j.cej.2020.126846 | es |
dc.journaltitle | Chemical Engineering Journal | es |
dc.publication.volumen | 406 | es |
dc.publication.initialPage | 126846 | es |
dc.contributor.funder | Comunidad Autónoma de Madrid | es |
dc.contributor.funder | Ministerio de Ciencia e Innovación (MICIN). España | es |
dc.contributor.funder | Agencia Estatal de Investigación. España | es |
dc.contributor.funder | European Commission (EC). Fondo Europeo de Desarrollo Regional (FEDER) | es |