The Adsorption of NH3 on the FeS2 (100) Surface: A First-Principles Investigation
Using first-principles calculations, we have investigated the adsorption of NHx (x =1, 2 or 3) on the FeS2 (100) surface. The adsorption configurations and adsorption energies were determined. Our calculations showed that the NHx prefers to adsorb on the surface Fe site via N atom. The NH molecule displays the strongest interaction with the FeS2 (100) surface among the three adsorbates, while NH3 is bound relatively weak to the surface. The analysis of the density of states (DOS) showed a strong hybridization between N 2p and Fe 3d states, especially for NH and NH2 adsorption. The NH3 adsorption at full coverage was found to be less favoured than at partial coverage because of the steric repulsion among the adsorbates, in agreement with the experiment.