First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2

2012 ◽  
Vol 152 (17) ◽  
pp. 1703-1706 ◽  
Author(s):  
Y. Zheng ◽  
P. Zhang ◽  
S.Q. Wu ◽  
Y.H. Wen ◽  
Z.Z. Zhu ◽  
...  
Keyword(s):  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Li Ion Battery ◽  
Structural And Electronic Properties ◽  
Li Ion

First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

2014 ◽  
Vol 510 ◽  
pp. 33-38 ◽  
Author(s):  
F.W. Badrudin ◽  
M.S.A. Rasiman ◽  
M.F.M. Taib ◽  
N.H. Hussin ◽  
O.H. Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Of State ◽  
Functional Theory ◽  
Structural And Electronic Properties

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

Structural stability and bonding nature of Li–Sn–carbon nanocomposites as Li-ion battery anodes: first principles approach

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 123-129 ◽  
Author(s):  
T. K. Bijoy ◽  
J. Karthikeyan ◽  
P. Murugan
Keyword(s):  
Carbon Nanotube ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Li Ion Battery ◽  
Carbon Nanocomposites ◽  
Graphene Nanocomposites ◽  
Li Ion

The atomic structural stability and electronic properties of LinSn4–carbon nanotube (CNT) and LinSn4–graphene nanocomposites were studied by first principles calculations.

An Investigation of Structural and Electronic Properties of Novel Cathode Material Li2MnP2O7 and its Delithiated Li2-xMnP2O7 (x=1,2): A First Principle Study

2015 ◽  
Vol 1107 ◽  
pp. 485-490
Author(s):  
Mohd Sazwan Affendi Rasiman ◽  
Fadhlul Wafi Badrudin ◽  
Muhamad Kamil Yaakob ◽  
M.F.M. Taib ◽  
Ab Malik Marwan Ali ◽  
...  
Keyword(s):  
Cathode Material ◽  
Redox Potential ◽  
Electronic Properties ◽  
Density Of States ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Voltage Profile ◽  
Potential Density ◽  
Structural And Electronic Properties

First-principles calculations based on the DFT approximated by GGA-PBEsol scheme has been utilized to predict the structural and electronic properties of Li2MnP2O7and possible delithiated Li2-xMnP2O7(x=1,2) configurations. Our results show that the approximation provided more reasonable predictions on the structural consistent with experiments. The calculated voltage profile underestimate the experimentally observed redox potential. Density of States (DOS) results reveals the insulator behavior of Li2MnP2O7.

AlF3 coated LiV3O8 nanosheets with significantly improved cycling stability as cathode material for Li-ion battery

2013 ◽  
Vol 236 ◽  
pp. 37-42 ◽  
Author(s):  
Haiyan Wang ◽  
Yan Yu ◽  
Guanhua Jin ◽  
Yougen Tang ◽  
Suqin Liu ◽  
...  
Keyword(s):  
Cathode Material ◽  
Cycling Stability ◽  
Li Ion Battery ◽  
Li Ion
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