Combinatorial Screening of Supports and Additives by Means of Accelerated Quantum Chemical Molecular Dynamics Method

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Environmental catalysts play important roles in the solving of environmental problems. These are expected as the key technology which would realize green chemistry processes. We recently introduced the combinatorial approach to computational chemistry for catalyst design and proposed a new method called "Combinatorial Computational Chemistry". Further, we also succeeded to develop a new accelerated quantum chemical molecular dynamics program for large-scale models, called "Colors". This program is 5000 times faster than the regular first-principles approach.Based on the above methods, we attempted to realize the rapid screening of catalysts materials which consist of catalytic species, support materials, and additives. Our final goal is to design environmental catalysts which possess higher catalytic performance. We succeeded to elucidate the effect of additives on the catalytic activity of Cu/ZnO methanol synthesis catalyst theoretically. Experimentally, it was reported that CO poison … More ed Pt electrode catalysts in fuel cells. We predicted that Mo additive possessed the higher ability to suppress the poisoning of Pt electrode. In Fischer-Tropsch catalysts based on Fe, Mo was found to be the most suitable additive theoretically. We also rationalized the dynamics of the formation of carbides and the reaction with hydrogen on the Fe catalysts, by using the complicated large-scale models. On the other hand, the accuracy of our "Colors" program was demonstrated because the electronic and atomic structures of various kinds of catalyst support including rare-earth oxides as well as zeolitic material obtained by "Colors" substantially agreed with those obtained by experiments and first-principles approach. To reveal the effects of support on catatytic species, the variation of the electronic structures of the large-scale models for supported catalysts was simulated and successfully analyzed. As a conclusion, the rapid screening of catalysts materials was successful with considering the realistic complicated large-scale models which consist of catalytic species, support materials, and additives, by means of "Combinatorial Computational Chemistry" and "Colors" program. Less