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

Urrego-Ortiz, Ricardo; Builes, Santiago; Calle Vallejo, Federico

Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/216334

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DC Field	Value	Language
dc.contributor.author	Urrego-Ortiz, Ricardo	-
dc.contributor.author	Builes, Santiago	-
dc.contributor.author	Calle Vallejo, Federico	-
dc.date.accessioned	2024-11-11T07:03:35Z	-
dc.date.available	2024-11-11T07:03:35Z	-
dc.date.issued	2022-04-15	-
dc.identifier.issn	2155-5435	-
dc.identifier.uri	https://hdl.handle.net/2445/216334	-
dc.description.abstract	Oxidized 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.extent	8 p.	-
dc.format.mimetype	application/pdf	-
dc.language.iso	eng	-
dc.publisher	American Chemical Society	-
dc.relation.isformatof	Reproducció del document publicat a: https://doi.org/10.1021/acscatal.1c05333	-
dc.relation.ispartof	ACS Catalysis, 2022, vol. 12, num.8, p. 4784-4791	-
dc.relation.uri	https://doi.org/10.1021/acscatal.1c05333	-
dc.rights	cc-by (c) Urrego-Ortiz, Ricardo, et al., 2022	-
dc.rights.uri	http://creativecommons.org/licenses/by/3.0/es/	*
dc.source	Articles publicats en revistes (Ciència dels Materials i Química Física)	-
dc.subject.classification	Nitrogen	-
dc.subject.classification	Adsorció	-
dc.subject.classification	Electrocatàlisi	-
dc.subject.other	Nitrogen	-
dc.subject.other	Adsorption	-
dc.subject.other	Electrocatalysis	-
dc.title	Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models	-
dc.type	info:eu-repo/semantics/article	-
dc.type	info:eu-repo/semantics/publishedVersion	-
dc.identifier.idgrec	751540	-
dc.date.updated	2024-11-11T07:03:35Z	-
dc.rights.accessRights	info:eu-repo/semantics/openAccess	-
Appears in Collections:	Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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