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

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...

scholarly journals First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4

2019 ◽  
Vol 4 (3) ◽  
pp. 80 ◽  
Author(s):  
Jan Kuriplach ◽  
Aki Pulkkinen ◽  
Bernardo Barbiellini
Keyword(s):  
Grain Boundary ◽  
Cathode Material ◽  
First Principles ◽  
Magnetic Moments ◽  
Lithium Ion ◽  
Coincident Site Lattice ◽  
Interface Energy ◽  
First Principles Study ◽  
Lifepo4 Cathode ◽  
The Impact

Motivated by the need to understand the role of internal interfaces in Li migration occurring in lithium-ion batteries, a first-principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated counterpart FPO4 is performed. The structure of the investigated grain boundary is obtained, and the corresponding interface energy is calculated. Other properties, such as ionic charges, magnetic moments, excess free volume, and the lifetime of positrons trapped at the interfaces are determined and discussed. The results show that while the grain boundary in LiFePO4 has desired structural and bonding characteristics, the analogous boundary in FePO4 needs to be yet optimized to allow for an efficient Li diffusion study.

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.

scholarly journals Barrier Reduction of Lithium Ion Tunneling through Graphene with Hybrid Defects: First-Principles Calculations (Adv. Theory Simul. 2/2018)

2018 ◽  
Vol 1 (2) ◽  
pp. 1870004
Author(s):  
Yanbo Xin ◽  
Anping Huang ◽  
Qi Hu ◽  
Hongliang Shi ◽  
Mei Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Lithium Ion ◽  
First Principles Calculations
Sign in / Sign up

Export Citation Format

Share Document