Ab initio calculations of lithium titanates related to anodes of lithium-ion batteries

2020 ◽  
Vol 141 ◽  
pp. 109405 ◽  
Author(s):  
Sebastián Amaya-Roncancio ◽  
Luis Reinaudi ◽  
Susana Chauque ◽  
Fabiana Y. Oliva ◽  
Osvaldo R. Cámara ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Lithium Ion Batteries ◽  
Lithium Ion

Fluorinated Boroxin-Based Anion Receptors for Lithium Ion Batteries: Fluoride Anion Binding, Ab Initio Calculations, and Ionic Conductivity Studies

2009 ◽  
Vol 113 (20) ◽  
pp. 5918-5926 ◽  
Author(s):  
Nanditha G. Nair ◽  
Mario Blanco ◽  
William West ◽  
F. Christoph Weise ◽  
Steve Greenbaum ◽  
...  
Keyword(s):  
Ionic Conductivity ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Anion Binding ◽  
Fluoride Anion ◽  
Anion Receptors

Structural and electrochemical properties of Mg-doped nickel based cathode materials LiNi0.6Co0.2Mn0.2−xMgxO2 for lithium ion batteries

RSC Advances ◽  
2015 ◽  
Vol 5 (108) ◽  
pp. 88773-88779 ◽  
Author(s):  
Zhenjun Huang ◽  
Zhixing Wang ◽  
Xiaobo Zheng ◽  
Huajun Guo ◽  
Xinhai Li ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Electrochemical Properties ◽  
Ab Initio ◽  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
Lithium Ion ◽  
The Impact ◽  
Mg Doped

Combined with experiments and ab initio calculations, we investigated the impact of the substitution of Mn with Mg in LiNi0.6Co0.2Mn0.2O2.

Intermolecular Potential Function for Ammonia-Lithium Ion Based on Ab-Initio Calculations

1988 ◽  
Vol 43 (2) ◽  
pp. 143-146
Author(s):  
Supot V. Hannongbua ◽  
Sirirat U. Kokpol ◽  
Suchada Kreawsrikul ◽  
Supa Polman ◽  
Bernd M. Rode
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interaction ◽  
Lithium Ion ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Double Zeta ◽  
Double Zeta Basis ◽  
Lcao Mo

The intermolecular interaction for ammonia-lithium ion has been investigated based on the LCAO-MO-SCF method, with double zeta basis set including polarization. The potential functions were constructed firstly from 50 ammonia configuration. Then 50 additional random configurations were added to test the quality of the function. The results show that even 100 configurations are not enough to obtain convergency, but the quality of the function obtained by well-selected points of the surface is already sufficient for simulation purposes.

Ni-stabilizing additives for completion of Ni-rich layered cathode systems in lithium-ion batteries: An Ab initio study

2019 ◽  
Vol 418 ◽  
pp. 74-83 ◽  
Author(s):  
Dong Young Kim ◽  
Insun Park ◽  
Yongwoo Shin ◽  
Dong-Hwa Seo ◽  
Yoon-Sok Kang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Ab Initio Study

Ab initio identification of the Li-rich phase in LiFePO4

2018 ◽  
Vol 20 (25) ◽  
pp. 17497-17503 ◽  
Author(s):  
Hua Zeng ◽  
Yue Gu ◽  
Gaofeng Teng ◽  
Yimeng Liu ◽  
Jiaxin Zheng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
Theoretical Study ◽  
Lithium Ion ◽  
Rich Phase

This article provides a systematic theoretical study of Li-rich phase Li1+xFe1−xPO4 (x ≤ 12.5%) cathode materials for lithium-ion batteries.

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