Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study

2016 ◽  
Vol 18 (12) ◽  
pp. 8643-8653 ◽  
Author(s):  
Yukihiro Okuno ◽  
Keisuke Ushirogata ◽  
Keitaro Sodeyama ◽  
Yoshitaka Tateyama
Keyword(s):  
Solid Electrolyte ◽  
Lithium Ion Batteries ◽  
Electrolyte Solution ◽  
Lithium Fluoride ◽  
Solid Electrolyte Interphase ◽  
Lithium Ion ◽  
Ab Initio Study ◽  
Fluoroethylene Carbonate ◽  
The Stability ◽  
Fluoroethylene Carbonate Additive

Additives in the electrolyte solution of lithium-ion batteries (LIBs) have a large impact on the performance of the solid electrolyte interphase (SEI) that forms on the anode and is a key to the stability and durability of LIBs.

Fluoroethylene Carbonate Enabling a Robust LiF-rich Solid Electrolyte Interphase to Enhance the Stability of the MoS2 Anode for Lithium-Ion Storage

2018 ◽  
Vol 130 (14) ◽  
pp. 3718-3722 ◽  
Author(s):  
Zhiqiang Zhu ◽  
Yuxin Tang ◽  
Zhisheng Lv ◽  
Jiaqi Wei ◽  
Yanyan Zhang ◽  
...  
Keyword(s):  
Solid Electrolyte ◽  
Solid Electrolyte Interphase ◽  
Lithium Ion ◽  
Ion Storage ◽  
Fluoroethylene Carbonate ◽  
The Stability

Artificial lithium fluoride surface coating on silicon negative electrodes for the inhibition of electrolyte decomposition in lithium-ion batteries: visualization of a solid electrolyte interphase using in situ AFM

Nanoscale ◽  
2018 ◽  
Vol 10 (36) ◽  
pp. 17257-17264 ◽  
Author(s):  
Masakazu Haruta ◽  
Yuki Kijima ◽  
Ryuya Hioki ◽  
Takayuki Doi ◽  
Minoru Inaba
Keyword(s):  
Solid Electrolyte ◽  
Lithium Ion Batteries ◽  
Surface Coating ◽  
Lithium Fluoride ◽  
Solid Electrolyte Interphase ◽  
Lithium Ion ◽  
Surface Deposition ◽  
Negative Electrodes

The surface deposition of reduced electrolytes on Si negative electrodes and its inhibition by an artificial coating were demonstrated using in situ AFM.

scholarly journals Effect of Fluoroethylene Carbonate Additive on the Initial Formation of Solid Electrolyte Interphase on Oxygen Functionalized Graphitic Anode in Lithium Ion Batteries

2020 ◽  
Author(s):  
Nadia Intan ◽  
Jim Pfaendtner
Keyword(s):  
Solid Electrolyte ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Reaction Pathway ◽  
Ethylene Carbonate ◽  
Solid Electrolyte Interphase ◽  
Lithium Ion ◽  
Cell Decomposition ◽  
Ab Initio Molecular Dynamics ◽  
Fluoroethylene Carbonate

The formation of a solid electrolyte interphase (SEI) at the electrode/electrolyte interface substantially affects the stability and lifetime of lithium-ion batteries (LIBs). One of the methods to improve the lifetime of LIBs is by the inclusion of additive molecules to stabilize the SEI. To understand the effect of additive molecules on the initial stage of SEI formation, we compare the decomposition and oligomerization reactions of a fluoroethylene carbonate (FEC) additive on a range of oxygen functionalized graphitic anode to those of an ethylene carbonate (EC) organic electrolyte. A series of density functional theory (DFT) calculations augmented by ab-initio molecular dynamics (AIMD) simulations reveal that EC decomposition on an oxygen functionalized graphitic (1120) edge facet through an SN2 mechanism is spontaneous, even in an uncharged cell. Decomposition of EC through an SN2 reaction pathway results in alkoxide species regeneration which is responsible for continual oligomerization along the graphitic surface. In contrast, FEC prefers to decompose through an SN1 pathway, which does not promote alkoxide regeneration. The ability of FEC as an additive to suppress alkoxide regeneration results in a smaller and thinner SEI layer that is more flexible towards lithium intercalation during the charging/discharging process. In addition, the presence of different oxygen functional groups at the surface of graphite dictates the oligomerization products and LiF formation in the SEI.

scholarly journals Effect of Fluoroethylene Carbonate Additive on the Initial Formation of Solid Electrolyte Interphase on Oxygen Functionalized Graphitic Anode in Lithium Ion Batteries

2020 ◽  
Author(s):  
Nadia Intan ◽  
Jim Pfaendtner
Keyword(s):  
Solid Electrolyte ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Reaction Pathway ◽  
Ethylene Carbonate ◽  
Solid Electrolyte Interphase ◽  
Lithium Ion ◽  
Cell Decomposition ◽  
Ab Initio Molecular Dynamics ◽  
Fluoroethylene Carbonate

The formation of a solid electrolyte interphase (SEI) at the electrode/electrolyte interface substantially affects the stability and lifetime of lithium-ion batteries (LIBs). One of the methods to improve the lifetime of LIBs is by the inclusion of additive molecules to stabilize the SEI. To understand the effect of additive molecules on the initial stage of SEI formation, we compare the decomposition and oligomerization reactions of a fluoroethylene carbonate (FEC) additive on a range of oxygen functionalized graphitic anode to those of an ethylene carbonate (EC) organic electrolyte. A series of density functional theory (DFT) calculations augmented by ab-initio molecular dynamics (AIMD) simulations reveal that EC decomposition on an oxygen functionalized graphitic (1120) edge facet through an SN2 mechanism is spontaneous, even in an uncharged cell. Decomposition of EC through an SN2 reaction pathway results in alkoxide species regeneration which is responsible for continual oligomerization along the graphitic surface. In contrast, FEC prefers to decompose through an SN1 pathway, which does not promote alkoxide regeneration. The ability of FEC as an additive to suppress alkoxide regeneration results in a smaller and thinner SEI layer that is more flexible towards lithium intercalation during the charging/discharging process. In addition, the presence of different oxygen functional groups at the surface of graphite dictates the oligomerization products and LiF formation in the SEI.

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