modeling of HS dissociative chemisorption on Ag(100).

Natural sulfidation of silver nanomaterials can passivate the surface, while preserving desirable optical and electrical properties, which is beneficial for limiting Ag release and cytotoxicity. But little is known at the atomic scale about silver sulfidation mechanisms, particularly on different crystallographic terminations. Using density functional theory (DFT) calculations, we examined the process of HS sorption and reaction on Ag(100) surfaces relevant to Ag nanowires (AgNWs).