Multicomponent Silicate Cathode Materials for Rechargeable Li-Ion Batteries: An Ab Initio Study

2012 ◽  
Vol 160 (1) ◽  
pp. A60-A65 ◽  
Author(s):  
R. C. Longo ◽  
K. Xiong ◽  
K. Cho
Keyword(s):  
Ab Initio ◽  
Cathode Materials ◽  
Li Ion Batteries ◽  
Ab Initio Study ◽  
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.

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

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
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