Combinatorial computational chemistry approach to the design of methanol synthesis catalyst

Combinatorial chemistry is an efficient technique for the synthesis and screening of a large number of compounds. Recently, we introduced a concept of combinatorial chemistry to computational chemistry for catalyst design and proposed a new method called “combinatorial computational chemistry”. In the present study, we have applied our combinatorial computational chemistry approach to the design of methanol synthesis catalysts. Here, we investigated the formation energies of the intermediates during the methanol synthesis process on many metal catalysts, such as Cu, Ru, Rh, Pd, Ag, Re, Os, Pt, and Au, by using density functional calculations. We have also investigated the activity of the cationic species, such as Cu+, Ru+, Rh+, Pd+, Ag+, Re+, Os+, Pt+, and Au+, since it has been experimentally pointed out that the Cu+ cation is an active center for the industrial Cu/ZnO/Al2O3 catalysts. Our calculation results confirm that the Cu+ cation is an active catalyst for the methanol synthesis, which is in good agreement with the previous experimental results. Moreover, Ag+ and Au+ are suggested to be effective candidates of highly active catalysts for the methanol synthesis.