Design of the most active catalysts for methanol synthesis: Combinatorial computational chemistry approach

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. Experimentally, it is well known that Cu/ZnO/Al2O3 catalyst has high activity and several reaction mechanisms of the methanol synthesis process on that catalyst have been proposed. Among those mechanisms, the reaction mechanism through cu-formate and cu-methoxide was strongly supported by experiments. Hence, in the present study we investigated the formation energies of several intermediates during the above reaction mechanism on many catalysts, such as Co, Cu, Rn, Rh, Pd, Ag, Re, Os, Ir, Pt and Au by using density functional calculations. The calculation results suggested that Cu is an active catalyst for the methanol synthesis, which is in good agreement with the previous experimental results. Moreover, Pd, Ag, Ir, Pt and Au are proposed to be effective candidates of the most active catalysts for the methanol synthesis.