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.

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

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.