A multi-scale simulation based on density functional theory (DFT) and reactive force field (ReaxFF) is very useful to develop new functional materials such as catalysts and batteries, with strong accuracy. With the simulation, we propose a new alloying method called 'Modern Alchemy', with which we can design a new alloy to substitute the Pt catalyst with similar properties. Moreover, the ReaxFF simulation developed with the DFT results is very useful to predict chemical reactions. With the ReaxFF, we can successfully clarify lithiation mechanism of Si nanowires.

Key player for designing novel energy-related materials: Multiscale simulation based on first-principles and reactive force field

248th National Meeting (2014)

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