Lattice dynamics, thermodynamics, and bonding strength of lithium-ion battery materials LiMPO4(M = Mn, Fe, Co, and Ni): a comparative first-principles study

2012 ◽  
Vol 22 (3) ◽  
pp. 1142-1149 ◽  
Author(s):  
S. L. Shang ◽  
Y. Wang ◽  
Z. G. Mei ◽  
X. D. Hui ◽  
Z. K. Liu
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Bonding Strength ◽  
Lattice Dynamics ◽  
Lithium Ion ◽  
Battery Materials ◽  
First Principles Study

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.

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

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

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

The electrochemical properties of Co3O4 as a lithium-ion battery electrode: a first-principles study

2018 ◽  
Vol 20 (38) ◽  
pp. 25016-25022 ◽  
Author(s):  
Wei-Wei Liu ◽  
Woon-Ming Lau ◽  
Yanning Zhang
Keyword(s):  
Electrochemical Properties ◽  
Surface Structure ◽  
Lithium Ion Battery ◽  
First Principles ◽  
Rate Capability ◽  
Lithium Ion ◽  
Step Process ◽  
First Principles Study ◽  
Battery Electrode

Obvious structure distortions and volume expansions occur for LinCo3O4 with n > 1. The distorted surface structure of Li/Co3O4(110) also reduces the rate capability of Co3O4 anode. The lithiation process of LinCo3O4 follows a two-step process of Co3O4 → CoO → Co.

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