Quantum Chemical Study of the Reactions between Pd+/Pt+ and H2O/H2S

The study of the reactions of water and hydrogen sulfide with palladium and platinum cations has been completed in this work, in both low‐ and high‐spin states. Our calculations predict that only the formation of platinum sulfide is exothermic (in both spin states), whereas for the remaining species the oxides and sulfides are found to be more reactive than their corresponding bare metal cations. An in‐depth analysis of the reaction paths leading to metal oxide and sulfide species is given, including various minima, and several important transition states. All results have been compared with existing experimental and theoretical data, and earlier works covering the reaction of nickel cation with water and hydrogen sulfide to observe the trends for the group 10 transition metals.