[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

National Institute for Materials Science
Center for Green Research on Energy and Environmental Materials
Senior Researcher


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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