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

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