First-Principles Calculations of Ti2N and Ti2NT2 (T = O, F, OH) Monolayers as Potential Anode Materials for Lithium-Ion Batteries and Beyond

2017 ◽  
Vol 121 (24) ◽  
pp. 13025-13034 ◽  
Author(s):  
Dashuai Wang ◽  
Yu Gao ◽  
Yanhui Liu ◽  
Di Jin ◽  
Yury Gogotsi ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion ◽  
First Principles Calculations

DFT investigation of capacious, ultrafast and highly conductive hexagonal Cr2C and V2C monolayers as anode materials for high-performance lithium-ion batteries

2017 ◽  
Vol 19 (11) ◽  
pp. 7807-7819 ◽  
Author(s):  
Zhenming Xu ◽  
Xiaojun Lv ◽  
Jiangan Chen ◽  
Liangxing Jiang ◽  
Yanqing Lai ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
High Performance ◽  
Lithium Ion ◽  
First Principles Calculations

To assess the potential of hexagonal Cr2C and V2C monolayers as anode materials in lithium-ion batteries, first-principles calculations and AIMD simulations were carried out.

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.

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.

First Principles Calculations on Lithium Diffusion near Surface and in Bulk of Fe-doped LiCoPO4

2021 ◽  
Author(s):  
Kuan-Ching Wu ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
High Voltage ◽  
First Principles ◽  
Energy Barrier ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Near Surface ◽  
Lithium Diffusion ◽  
Olivine Phosphate

The olivine phosphate LiCoPO4 is a prospective cathode material in high voltage lithium ion batteries. During lithium diffusion, the ions must overcome diffusion energy barrier near the surface and in...

First principles study of P-doped borophene as anode materials for lithium ion batteries

2018 ◽  
Vol 427 ◽  
pp. 198-205 ◽  
Author(s):  
Hui Chen ◽  
Wei Zhang ◽  
Xian-Qiong Tang ◽  
Yan-Huai Ding ◽  
Jiu-Ren Yin ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion ◽  
First Principles Study
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