Abstract
The adsorption properties of H2S on the (100) surface of pyrite have been studied by Car–Parrinello simulations. The predicted adsorption properties have been contrasted to those of water on the same surface. It was found that H2S prefers molecular adsorption on the surface iron sites while the dissociative adsorption is highly unfavorable. The binding of the H2S and HS− species to the Fe sites results from a coordinative covalent bond from the ligand sulfur atom. The adsorption energy at full coverage is much lower than at partial coverage due to steric repulsion among the adsorbates. As opposed to water adsorption, hydrogen bonding plays a marginal role in H2S adsorption.
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