Experimental evidence leads to the hypothesis that NH3 is oxidized to NH2, which is adsorbed on the surface. This is facilitated by the anodic potential, justifying a pulsed electrolysis. To prove this on a theoretical facet, it is first important to examine the possibility of NH3 directly reacting with a carbon intermediate. These reactions can be seen on Figure . All optimized energies for individual reactants and products and reaction energies are summarized in Table and, respectively. Looking at the ∆𝐸 of Rx1 and Rx2, we see that the coupling through NH2 is more favourable than that through NH3, further supporting the hypothesis that NH3 first is converted into NH2. Experimental evidence shown above (e.x. via Raman spectroscopy in Figure and), demonstrates that at Ean = -0.4 V and pH of approx. 9-10, there are hydroxyl ions OH -adsorbed on the surface. It is also shown via DFT computations that the adsorption of OH -on copper (100) is favourable by a negative adsorption energy of -0.7 eV (Figure ). Similarly, Figure shows that NH3 also adsorbs favourably with an adsorption energy of -0.92 eV. Therefore, it is expected to observe both NH3 and OH -adsorbed on the surface favorably, thereby facilitating hydrogen transfer from *NH3 to *OH (Rx3):