β-MnO2 as a cathode material for lithium ion batteries from first principles calculations

2013 ◽  
Vol 15 (23) ◽  
pp. 9075 ◽  
Author(s):  
Da Wang ◽  
Li-Min Liu ◽  
Shi-Jin Zhao ◽  
Bai-Hai Li ◽  
Hao Liu ◽  
...  
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Calculations

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...

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.

Two-dimensional phosphorus carbide as a promising anode material for lithium-ion batteries

2018 ◽  
Vol 6 (25) ◽  
pp. 12029-12037 ◽  
Author(s):  
Wei Zhang ◽  
Jiuren Yin ◽  
Ping Zhang ◽  
Xianqiong Tang ◽  
Yanhuai Ding
Keyword(s):  
Lithium Ion Batteries ◽  
Anode Material ◽  
First Principles ◽  
Lithium Ion ◽  
Two Dimensional ◽  
First Principles Calculations

Monolayer two-dimensional phosphorus carbide (γ-PC) has been intensively studied as a promising anode material for lithium-ion batteries with first-principles calculations.

First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO2

2012 ◽  
Vol 25 (4) ◽  
pp. 618-622 ◽  
Author(s):  
Hiroki Moriwake ◽  
Akihide Kuwabara ◽  
Craig A. J. Fisher ◽  
Rong Huang ◽  
Taro Hitosugi ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Cathode Material ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Ion Migration
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