Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P21 symmetry structure

2011 ◽  
Vol 99 (14) ◽  
pp. 141909 ◽  
Author(s):  
Dawei Su ◽  
Hyojun Ahn ◽  
Guoxiu Wang
Keyword(s):  
Cathode Material ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ion Migration ◽  
Li Ion ◽  
Symmetry Structure

From Ab Initio Calculations to Multiscale Design of Si/C Core–Shell Particles for Li-Ion Anodes

Nano Letters ◽  
2014 ◽  
Vol 14 (4) ◽  
pp. 2140-2149 ◽  
Author(s):  
Maria E. Stournara ◽  
Yue Qi ◽  
Vivek B. Shenoy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Core Shell ◽  
Li Ion ◽  
Shell Particles

Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations

2014 ◽  
Vol 16 (23) ◽  
pp. 11233-11242 ◽  
Author(s):  
R. C. Longo ◽  
F. T. Kong ◽  
Santosh KC ◽  
M. S. Park ◽  
J. Yoon ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Cathode Materials ◽  
Chemical Potential ◽  
Li Ion Batteries ◽  
Li Ion ◽  
O Phase

The Li–Mn–O phase diagram as a function of the chemical potential of Li and O and the pH.

Ab-initio modelling of new cathode material for Li-ion battery based on the Ti substituted Li2Fe(SO4)2

2019 ◽  
Author(s):  
Vivek Christhunathan ◽  
Anu Maria Augustine ◽  
Vishnu Sudarsanan ◽  
Vairamoorthy N. ◽  
P. Ravindran
Keyword(s):  
Cathode Material ◽  
Ab Initio ◽  
Li Ion Battery ◽  
Li Ion

Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries

2018 ◽  
Vol 143 ◽  
pp. 27-31 ◽  
Author(s):  
Nicolas Dardenne ◽  
Geoffroy Hautier ◽  
Jean-François Gohy ◽  
Jean-Christophe Charlier ◽  
Gian-Marco Rignanese
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cell Voltage ◽  
Organic Radical ◽  
Open Cell ◽  
Li Ion

Confined Li ion migration in the silicon-graphene complex system: An ab initio investigation

2018 ◽  
Vol 436 ◽  
pp. 505-510 ◽  
Author(s):  
Guoqing Wang ◽  
Bo Xu ◽  
Jing Shi ◽  
Xueling Lei ◽  
Chuying Ouyang
Keyword(s):  
Complex System ◽  
Ab Initio ◽  
Ion Migration ◽  
Li Ion

scholarly journals Ab initio calculations of Li2(Co, Mn)O8 solid solutions for rechargeable batteries

2019 ◽  
Vol 33 (15) ◽  
pp. 1950151 ◽  
Author(s):  
Roberts Eglitis
Keyword(s):  
Cathode Material ◽  
Ab Initio ◽  
Cathode Materials ◽  
Rechargeable Batteries ◽  
Li Ion Batteries ◽  
Battery Voltage ◽  
Perfect Agreement ◽  
Calculation Results ◽  
Li Ion ◽  
Calculated Average

Current commercially available rechargeable Li-ion batteries, for example LiCoO2, are working mostly in the 4 V regime. One often suggested possibility to improve the effectivity of Li-ion batteries are the creation of the 5 V cathode materials. We performed quantum mechanical calculations on the average battery voltage for the Li2Co[Formula: see text]Mn[Formula: see text]O8 (x = 0, 1, 2, 3 and 4) cathode materials by means of the WIEN2k computer program package. The calculated average battery voltages for x = 0, 1, 2, 3 and 4 are equal to 3.95, 5, 4.47, 4.19 and 3.99 V. Our ab initio calculation results are compared with the available experimental data for x = 0, 1, 2 and 4 which are equal to 4, 5, 5 and 4 V. Thereby, for the Li2Co1Mn3O8 battery cathode material, our calculated average battery voltage around 5 V is in perfect agreement with the experimentally available battery voltage value of 5 Volt. Nevertheless, our calculated average battery voltage is underestimated (4.47 V) for the Li2Co2Mn2O8 cathode material, which also experimentally exhibits the 5 V voltage.

An ab initio study of the Li-ion battery cathode material Li2FeSiO4

2006 ◽  
Vol 8 (5) ◽  
pp. 797-800 ◽  
Author(s):  
P LARSSON ◽  
R AHUJA ◽  
A NYTEN ◽  
J THOMAS
Keyword(s):  
Cathode Material ◽  
Ab Initio ◽  
Li Ion Battery ◽  
Ab Initio Study ◽  
Li Ion
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