For Co deposition, experimental evidence has confirmed that the existence of N and H is essential to deposit metallic Co films with high purity and low resistance. To explore NHx-terminations , we terminate the Si (100) surface with Si-NHx (x = 1 or 2) terminations. The adsorption sites and reactions from standard 0K DFT calculations of eliminating surface H terminations, generation of NH/NH2 terminations and changes in Gibbs free energy (ΔG) of NH/NH2 terminations on Si(100) surface can be found in Supporting Information.