Hydration, acidity and metal complexing of polysulfide species: A first principles molecular dynamics study

► Hydration, acidity and metal complexing of polysulfides studied with FPMD method. ► Acidity constants of H2S are reproduced successfully. ► Acidity constants of polysulfanes are chain length independent: pKa1s ≈ 7.0, pKa2s ≈ 9.0. ► Stable Au+-SnH− complexes can form in hydrothermal solutions.