Nitrogen reduction reaction (NRR) modelling: A case that illustrates the challenges of DFT studies in electrocatalysis

Ammonia synthesis via nitrogen reduction reaction (NRR) is amongst the hottest topics in current applied catalysis field. Theoretical investigations usually cover description of mechanisms support to experimental findings but are also used predict prior-to-synthesis behaviours. This brief review talks about importance methodology, reliability model, and selectivity, as some most significant aspects correctly develop a DFT-based project on NRR.