Assessing electrochemical properties and diffusion dynamics of metal ions (Na, K, Ca, Mg, Al and Zn) on a C2N monolayer as an anode material for non-lithium ion batteries

2020 ◽  
Vol 22 (37) ◽  
pp. 21208-21221
Author(s):  
Yingchun Ding ◽  
Qijiu Deng ◽  
Caiyin You ◽  
Yunhua Xu ◽  
Jilin Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Trivalent Metal ◽  
Diffusion Dynamics ◽  
Trivalent Metal Ions ◽  
And Diffusion

We perform first-principles molecular dynamics (FPMD) simulations together with a CI-NEB method to explore the structure, electrochemical properties and diffusion dynamics of a C2N monolayer saturated with various univalent, bivalent and trivalent metal ions.

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

scholarly journals Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics

2015 ◽  
Vol 119 (4) ◽  
pp. 1535-1545 ◽  
Author(s):  
Mitchell T. Ong ◽  
Osvalds Verners ◽  
Erik W. Draeger ◽  
Adri C. T. van Duin ◽  
Vincenzo Lordi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Lithium Ion ◽  
Ion Solvation ◽  
Organic Electrolytes ◽  
Reactive Molecular Dynamics ◽  
And Diffusion

scholarly journals First-principles calculations of an asymmetric MoO2/graphene nanocomposite as the anode material for lithium-ion batteries

RSC Advances ◽  
2020 ◽  
Vol 10 (71) ◽  
pp. 43312-43318
Author(s):  
Qiuyu Zhang ◽  
Dongyang Zhu ◽  
Xiaowei Li ◽  
Yihe Zhang
Keyword(s):  
Lithium Ion Batteries ◽  
Anode Material ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Graphene Nanocomposite ◽  
And Diffusion ◽  
Diffusion Properties

The structure of a nanocomposite constructed from MoO2 and graphene and its Li atom adsorption and diffusion properties.

Two-dimensional VS2 monolayers as potential anode materials for lithium-ion batteries and beyond: first-principles calculations

2017 ◽  
Vol 5 (40) ◽  
pp. 21370-21377 ◽  
Author(s):  
Dashuai Wang ◽  
Yanhui Liu ◽  
Xing Meng ◽  
Yingjin Wei ◽  
Yingying Zhao ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion ◽  
Two Dimensional ◽  
First Principles Calculations

VS2 monolayers exhibit promising electrochemical properties for Li-, K-, and Mg-ion batteries.

Structure and Electrochemical Properties of Si-Mn/C Core–Shell Composites for Lithium-Ion Batteries

JOM ◽  
2020 ◽  
Vol 72 (8) ◽  
pp. 3037-3045
Author(s):  
Shenggao Wang ◽  
Tao Wang ◽  
Yan Zhong ◽  
Quanrong Deng ◽  
Yangwu Mao ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Core Shell
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