Elucidating active sites and decomposition mechanisms for oxythiomolybdate clusters (Mo ₂ O ₂ S _x , x = 6;8) as catalyzers for hydrogen evolution reactions

We investigated the decomposition mechanism of Mo3S13 (chalcogenides) and Mo2O2Sx(x = 6,8) through Density Functional Theory, in particular Mo2O2Sx. Oxythiomolybdates are more stable than chalcogenides, decompose cathodic reactions, while chalcogenides also anodic reactions. The solvent acts on polymerization Mo2O2S6, blocking or reducing between Mo2O2S6 clusters. electrons’ excess is responsible for catalyst and, induces absorption hydrogen terminal oxygen. Moreover, absorbs two hydrogens each disulfide without absorbing electrons. Mo2O2S4 can absorb one catalyze evolution reactions (HER), however, still occurs. Ab initio molecular dynamics shows explicit by adding electrons to system, which be absorbed a an oxygen terminal. Heyrovsky tends dominate HER, remove from produce water.