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2022-04-15

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cc-by (c) Urrego-Ortiz, Ricardo, et al., 2022
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/216334

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

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https://doi.org/10.1021/acscatal.1c05333

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

Subject

Nitrogen, Adsorció, Electrocatàlisi

Subject (English)

Nitrogen, Adsorption, Electrocatalysis

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

Citation

URREGO-ORTIZ, Ricardo, BUILES, Santiago and CALLE VALLEJO, Federico. Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models. ACS Catalysis. 2022. Vol. 12, num. 8, pags. 4784-4791. ISSN 2155-5435. [consulted: 10 of August of 2026]. Available at: https://hdl.handle.net/2445/216334

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