************OWARI COMPLEX SEMINAR LXVIII***********

Title：First-Principles Molecular Dynamics Study 
       of SEI Formation in Lithium-ion Battery

Speaker：Yukihiro Okuno

Affiliation：FUJIFILM Corporation 
             ANALYSIS TECHNOLOGY CENTER

Date：Wed. Jun. 1st, 1:30 pm (Almost one hour)

Place：1st Lecture Room (1F), 
       Graduate School of Information Science

Abstract： Solid electrolyte interphase (SEI) 
film formed at electrolyte-electrode interface 
governs both reliability and performance of 
Lithium-ion battery (LIB). However, the mechanism 
of SEI formation is still intensely debated. Here 
we used density functional theory (DFT) based 
molecular dynamics to examine the reductive 
decomposition of electrolyte (ethylene carbonate 
(EC)) and two representative additives ( vinylene 
carbonate (VC) and fluoroethylene  carbonate 
(FEC)) . Based on our calculated results, we 
discuss the additive effects to SEI formation and 
the mechanism by which additives improve LIB 
performance. We also examined condensation, 
adhesion to the electrode, and electronic 
properties of SEI film components generated from 
electrolyte and additivs. With these results, we 
proposed a novel mechanism of SEI formation in 
LIB.

[1]K.Ushirogata,K.Sodeyama,Y.Okuno, 
and Y. Tateyama: 
J.Am.Chem.Soc (2013),135, 11967-11974 
[2]Y.Okuno,K.Ushirogata, K.Sodeyama,
and,Y.Tateyama:
Phys.Chem.Chem.Phys (2016),18,8643-8653 
[3]K.Ushirogata,K.Sodeyama,Z.Futera,Y.Tateyama, 
and Y. Okuno: 
J.Electrochem.Soc.(2015),164, A2670-A2678.

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