Structural and reaction analysis of LIB material by first principle calculation | Nissan ARC

Obtain nano-level information which cannot be captured in experiment

Computational science services provided by Nissan ARC

Based on first-principles computational simulations, the structure and reaction mechanisms of material bulk and interfaces are analyzed in detail. It contributes to the interpretation of experimental analysis with high accuracy and to the acquisition of material design guidelines.

Electronic structure analysis of PC molecules in bulk electrolyte and case study of reduction reactivity

The effect of the surrounding group of molecules causes a large variation in the order of the energy levels of the antibonding orbitals of the PC molecule

Case study of analysis of PC reductive decomposition reaction mechanism

The products identified in the simulation of the reductive decomposition reaction of PC molecules on Li metal surfaces are consistent with experiments.

We have elucidated that the surface adsorption orientation changes the transfer path of the reduction electrons and causes diversity in the reaction.

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