Transition Metal Nitrides As Promising Electro-Catalysts for Either Reduction of Nitrogen to Ammonia or Hydrogen Evolution Reaction

Here we report the discovery of a new class of electro-catalyst material that enables nitrogen electroreduction reaction (NER) to ammonia at ambient conditions under small overpotentials. The most promising electro-catalysts are identified among a range of transition metal nitride surfaces with the use of comprehensive Density Functional Theory (DFT) calculations. In addition to very promising nitride candidates explored for NER, a few nitrides were found to be interesting for Hydrogen Evolution Reaction (HER) that could potentially evolve H2 with potentials nearing that of Pt. Thus, it might be possible to replace the expensive Pt catalysts with cheaper nitride compounds. After screening out these promising nitride candidates for both NER and HER with DFT, we are now testing them experimentally to see their suitability for real-life applications.