Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Garvit Agarwal ◽  
Jason D. Howard ◽  
Venkateshkumar Prabhakaran ◽  
Grant E. Johnson ◽  
Vijayakumar Murugesan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Solid Electrolyte ◽  
Molecular Dynamics Simulations ◽  
Solid Electrolyte Interphase ◽  
Ab Initio Molecular Dynamics ◽  
Anode Surface ◽  
Magnesium Metal ◽  
Metal Anode ◽  
Dynamics Simulations

scholarly journals A Solid Electrolyte Interphase to Protect the Sulfurized Polyacrylonitrile (SPAN) Composite for Li-S Batteries: Computational Approach Addressing the Electrolyte/SPAN Interfacial Reactivity

2021 ◽  
Author(s):  
Saul Perez-Beltran ◽  
Perla B Balbuena
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Solid Electrolyte ◽  
Molecular Dynamics Simulations ◽  
Solid Electrolyte Interphase ◽  
Computational Approach ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Multiple Stages ◽  
Interfacial Reactivity

This study addresses the reactivity of multiple solvents and lithium bis(fluorosulfonyl)imide (LiFSI) against sulfurized polyacrylonitrile (SPAN) in multiple stages of lithiation via ab initio molecular dynamics simulations. Both ether 1,3-dioxolane...

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