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...

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

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.

Facile synthesis and characterization of a SnO2-modified LiNi0.5Mn1.5O4 high-voltage cathode material with superior electrochemical performance for lithium ion batteries

2017 ◽  
Vol 19 (15) ◽  
pp. 9983-9991 ◽  
Author(s):  
Feng Ma ◽  
Fushan Geng ◽  
Anbao Yuan ◽  
Jiaqiang Xu
Keyword(s):  
Electrochemical Performance ◽  
Cathode Material ◽  
Lithium Ion Batteries ◽  
High Voltage ◽  
Lithium Ion ◽  
Synthesis And Characterization ◽  
Synthetic Method ◽  
Facile Synthesis ◽  
Li Ion

The SnO2-modified LiNi0.5Mn1.5O4 high-voltage Li-ion cathode material exhibits superior electrochemical performance, and the synthetic method has the advantage of being facile.

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.

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