Effects of Al-doping on the properties of Li–Mn–Ni–O cathode materials for Li-ion batteries: an ab initio study

2013 ◽  
Vol 1 (32) ◽  
pp. 9273 ◽  
Author(s):  
Arezoo Dianat ◽  
Nicola Seriani ◽  
Manfred Bobeth ◽  
Gianaurelio Cuniberti
Keyword(s):  
Ab Initio ◽  
Cathode Materials ◽  
Li Ion Batteries ◽  
Ab Initio Study ◽  
Al Doping ◽  
Li Ion

Li2FePO4F and its metal-doping for Li-ion batteries: an ab initio study

RSC Advances ◽  
2014 ◽  
Vol 4 (91) ◽  
pp. 50195-50201 ◽  
Author(s):  
Fengmei Yang ◽  
Weiwei Sun ◽  
Yuhan Li ◽  
Haiyan Yuan ◽  
Zhiyong Dong ◽  
...  
Keyword(s):  
Ab Initio ◽  
Cathode Materials ◽  
Li Ion Batteries ◽  
Ab Initio Study ◽  
Metal Doping ◽  
Li Ion ◽  
Discharge Potential

The substitution of Co for Fe in Pnma-Li2FePO4F i.e. Li2Fe1−xCoxPO4F (x = 1/8, 2/8, 3/8, 4/8, 5/8, 6/8, 7/8) are stable enough as new cathode materials and with the concentration of Co increases the discharge potential of the materials can increase.

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.

scholarly journals Si doped T6 carbon structure as an anode material for Li-ion batteries: An ab initio study

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
A. Rajkamal ◽  
E. Mathan Kumar ◽  
V. Kathirvel ◽  
Noejung Park ◽  
Ranjit Thapa
Keyword(s):  
Ab Initio ◽  
Anode Material ◽  
Li Ion Batteries ◽  
Ab Initio Study ◽  
Carbon Structure ◽  
Si Doped ◽  
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.

Ab initio study of the operating mechanisms of tris(trimethylsilyl) phosphite as a multifunctional additive for Li-ion batteries

2017 ◽  
Vol 355 ◽  
pp. 154-163 ◽  
Author(s):  
Dong Young Kim ◽  
Hosang Park ◽  
Woon Ih Choi ◽  
Basab Roy ◽  
Jinah Seo ◽  
...  
Keyword(s):  
Ab Initio ◽  
Li Ion Batteries ◽  
Ab Initio Study ◽  
Multifunctional Additive ◽  
Li Ion
Sign in / Sign up

Export Citation Format

Share Document