Building Up a Picture of the Electrocatalytic Nitrogen Reduction Activity of Transition Metal Single-Atom Catalysts

The lack of chemical understanding and efficient catalysts impedes the development of electrocatalytic nitrogen reduction reaction (eNRR) for ammonia production. In this work, we employed density functional theory calculations to build up a picture (activity trends, electronic origins, and design strategies) of single-atom catalysts (SACs) supported on nitrogen-doped carbons as eNRR electrocatalysts. To construct such a picture, this work presents systematic studies of the eNRR activity of SACs covering 20 different transition metal (TM) centers coordinated by nitrogen atoms contained in three types of nitrogen-doped carbon substrates, which gives 60 SACs. Our study shows that the intrinsic activity trends…

• NC
  National Computational Infrastructure
• AG
  Australian Government
• UO
  University of Adelaide
• AR
  Australian Research Council

  Awards: DP190103472, DP160104866, DP170104464, FL170100154