Theoretical study on the dehydrogenation reaction of H2S by ScS+ (1Σ+)

The dehydrogenation reaction of H2S by the 1Σ+ ground state of ScS+:ScS++H2S→ScS2++H2 in the gas phase has been studied by using density functional theory (DFT) at B3LYP/DZVP level. It is found that the reaction has a two-step-reaction mechanism which involved two H atoms shift reactions from S1 to Sc+ via the transition state TS1 and TS2, respectively. The reaction proceeds via TS1 for the migration of the first hydrogen is the rate-determining step and the activation energy is 34.1 kcal/mol at B3LYP/DZVP level relative to the reactants. The calculated reaction heat is −8.7 kcal/mol and indicates the exothermicity of the reaction.