Low energy structures of lithium-ion battery materials Li(MnxNixCo1−2x)O2 revealed by first-principles calculations

2013 ◽  
Vol 103 (5) ◽  
pp. 053903 ◽  
Author(s):  
ShunLi Shang ◽  
Yi Wang ◽  
William Y. Wang ◽  
Huazhi Fang ◽  
Zi-Kui Liu
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
Low Energy ◽  
First Principles Calculations ◽  
Battery Materials

scholarly journals First-Principles studies of silicon underpotential deposition on defective graphene and its relevance for lithium-ion battery materials

2016 ◽  
Vol 208 ◽  
pp. 92-101 ◽  
Author(s):  
M. Laura Urquiza ◽  
Manuel Otero ◽  
Guillermina L. Luque ◽  
Daniel Barraco ◽  
Ezequiel P.M. Leiva
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
Underpotential Deposition ◽  
Battery Materials ◽  
Defective Graphene

scholarly journals A first principles study of spinel ZnFe2O4 for electrode materials in lithium-ion batteries

2017 ◽  
Vol 19 (38) ◽  
pp. 26322-26329 ◽  
Author(s):  
Haoyue Guo ◽  
Yiman Zhang ◽  
Amy C. Marschilok ◽  
Kenneth J. Takeuchi ◽  
Esther S. Takeuchi ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Lithium Ion Battery ◽  
First Principles ◽  
High Performance ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Battery Materials ◽  
First Principles Study

The interplay among Li, O2−, Fe3+ and Zn2+ enables the high performance of ZnFe2O4 as Lithium ion battery materials.

Graphdiyne as an ideal monolayer coating material for lithium-ion battery cathodes with ultralow areal density and ultrafast Li penetration

2018 ◽  
Vol 6 (26) ◽  
pp. 12630-12636 ◽  
Author(s):  
Sheng Gong ◽  
Shuo Wang ◽  
Junyi Liu ◽  
Yaguang Guo ◽  
Qian Wang
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
Areal Density ◽  
Coating Material ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Li Ion

Graphdiyne coating for cathodes of Li-ion batteries is proposed using first-principles calculations with ultralow areal density and ultrafast Li penetration.

Enhanced performance of Mo2P monolayer as lithium-ion battery anode materials by carbon and nitrogen doping: a first principles study

2021 ◽  
Vol 23 (6) ◽  
pp. 4030-4038
Author(s):  
Xinghui Liu ◽  
Shiru Lin ◽  
Jian Gao ◽  
Hu Shi ◽  
Seong-Gon Kim ◽  
...  
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Energy Barrier ◽  
Anode Materials ◽  
Nitrogen Doping ◽  
High Capacity ◽  
Lithium Ion ◽  
Carbon And Nitrogen ◽  
Nitrogen Doped ◽  
Battery Anode

Simple carbon (nitrogen) doped Mo2P as promoting lithium-ion battery anode materials with extremely low energy barrier and high capacity.

First-principles study on S and N doping graphene/SnS2 heterostructure for lithium-ion battery

2021 ◽  
Vol 769 ◽  
pp. 138391
Author(s):  
Congying Wang ◽  
Xirui Zhang ◽  
Yan Qian ◽  
Haiping Wu ◽  
Erjun Kan
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Study ◽  
N Doping
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