A KEY PLAYER FOR DESIGNING NOVEL ENERGY-RELATED MATERIALS: MULTI-SCALE SIMULATION BASED ON FIRST-PRINCIPLES AND REACTIVE FORCE FIELD
- A KEY PLAYER FOR DESIGNING NOVEL ENERGY-RELATED MATERIALS: MULTI-SCALE SIMULATION BASED ON FIRST-PRINCIPLES AND REACTIVE FORCE FIELD
- First principles; Reactive force field; Multiscale simulation; Catalyst; Battery
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- ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
- A multi-scale simulation based on DFT and 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, with which we can design a new alloy to substitute the Pt catalyst with similar properties. Moreover, the ReaxFF simulation is very useful to predict chemical reactions. With the ReaxFF, we successfully clarify lithiation mechanism of Si nanowires.
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