Figure shows the reaction profile for Cat3, the third best scoring catalyst. We note that the scoring step is clearly improved with a protonation energy of -0.43 kcal/mol. Similarly to Cat1, we see barriers introduced for the N 2 H + 2 N 2 H 2 and NH + 3 NH 3 reactions. Additionally, the energy profile is fairly similar to the reference and does not contain the same reduction barriers introduced for Cat2. We observe that the N 2 H + 3 intermediate is significantly lowered in energy, which is also due to the migration of the proton to an