Author(s): Shamekhi M; Toghraei A; Guay D; Peslherbe GH;

The lack of active and selective catalysts hinders transition to the electrochemical nitrogen reduction reaction (NRR) as an environmentally friendly route for on-site ammonia production under ambient conditions. In search of active NRR electrocatalysts, we generated a dataset of surface and ordered intermetallic alloys using density functional theory (DF ...

Article GUID: 40626812