Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models
Ricardo Urrego‐Ortiz, Santiago Builes, Federico Calle‐Vallejo
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
Topics & Concepts
ElectrocatalystDensity functional theoryNitrogenPredictive powerCatalysisChemistryMaterials scienceComputational chemistryPhysicsPhysical chemistryQuantum mechanicsBiochemistryElectrochemistryElectrodeOrganic chemistryElectrocatalysts for Energy ConversionAmmonia Synthesis and Nitrogen ReductionMachine Learning in Materials Science