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

Urrego-Ortiz, RicardoBuiles, SantiagoCalle Vallejo, Federico2024-11-112024-11-112022-04-152155-5435https://hdl.handle.net/2445/216334Oxidized 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 cycle8 p.application/pdfengcc-by (c) Urrego-Ortiz, Ricardo, et al., 2022http://creativecommons.org/licenses/by/3.0/es/NitrogenAdsorcióElectrocatàlisiNitrogenAdsorptionElectrocatalysisImpact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Modelsinfo:eu-repo/semantics/article7515402024-11-11info:eu-repo/semantics/openAccess