[Atsushi Ishikawa] Development of combined approach of first-principle chemical kinetics simulations toward catalyst performance prediction and its application to methane conversion catalysts

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Atsushi Ishikawa's Photo

Atsushi Ishikawa

Japan Science and Technology Agency
PRESTO Researcher

Outline

The aim of this research subject is to develop the theoretical/computational method for the prediction of catalytic activity. This theoretical method includes first-principle, chemical kinetics, and reaction engingeering simulations. We combine all these methods, to make a qualitative prediction on the catalytic turnovers from the chemical composition or structural informations. We apply this methodology to the search for highly activite and selective methane conversion catalysts.

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