Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models

Vista senzilla d'ítem
dc.contributor.authorUrrego-Ortiz, Ricardo
dc.contributor.authorBuiles, Santiago
dc.contributor.authorCalle Vallejo, Federico
dc.date.accessioned2024-11-11T07:03:35Z
dc.date.available2024-11-11T07:03:35Z
dc.date.issued2022-04-15
dc.date.updated2024-11-11T07:03:35Z
dc.description.abstractOxidized nitrogen species can pollute both the atmosphere (1−3) and water bodies. (4−6) Their concentrations are worryingly increasing because of anthropogenic activities such as the combustion of fossil fuels and intensive agriculture. (7−11) An alternative to remediate their negative impact is to reduce them into unharmful molecular nitrogen (N2) or valuable ammonia (NH3), (12−14) thereby dynamizing the nitrogen cycle
dc.format.extent8 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec751540
dc.identifier.issn2155-5435
dc.identifier.urihttps://hdl.handle.net/2445/216334
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.1021/acscatal.1c05333
dc.relation.ispartofACS Catalysis, 2022, vol. 12, num.8, p. 4784-4791
dc.relation.urihttps://doi.org/10.1021/acscatal.1c05333
dc.rightscc-by (c) Urrego-Ortiz, Ricardo, et al., 2022
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationNitrogen
dc.subject.classificationAdsorció
dc.subject.classificationElectrocatàlisi
dc.subject.otherNitrogen
dc.subject.otherAdsorption
dc.subject.otherElectrocatalysis
dc.titleImpact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion

Fitxers

Paquet original

Mostrant 1 - 1 de 1
Miniatura
Nom:
870026.pdf
Mida:
1.52 MB
Format:
Adobe Portable Document Format
Descarregar

Col·leccions

Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))