Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms.

Electrocatalytic nitrogen reduction reaction (eNRR) is a new method for sustainable NH production, which has attracted much attention in recent years. However, the low Faradaic efficiency due to the competitive hydrogen evolution reaction (HER) and inert N≡N triple bond activation hinders its practical application. To find highly efficient electrocatalysts with excellent activity, stability and selectivity, we have studied a series of transition metal dimers (TM) loaded on poly triazine imide, (PTI) a crystalline carbon nitride, by density functional theory calculations.