First-principles investigation on the structural, electronic properties and diffusion barriers of Mg/Al doped NaCoO2as the cathode material of rechargeable sodium batteries

RSC Advances ◽  
2015 ◽  
Vol 5 (35) ◽  
pp. 27229-27234 ◽  
Author(s):  
Jingcang Su ◽  
Yong Pei ◽  
Zhenhua Yang ◽  
Xianyou Wang
Keyword(s):  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Diffusion Rate ◽  
Diffusion Barriers ◽  
Ion Diffusion ◽  
Ion Doping ◽  
Sodium Batteries ◽  
And Diffusion

Divalent Mg ion doping in NaCoO2can significantly decrease the diffusion barriers and enhance the Na ion diffusion rate.

Adsorption and Diffusion of Aluminum, Gallium and Indium Atoms on Semi-Polar Gallium Nitride Substrate Surface: A First Principle Simulation

2014 ◽  
Vol 1015 ◽  
pp. 598-601
Author(s):  
Han Yan ◽  
Pei Wang
Keyword(s):  
Molecular Dynamics ◽  
Gallium Nitride ◽  
Adsorption Energy ◽  
First Principles ◽  
Substrate Surface ◽  
Diffusion Barriers ◽  
First Principle ◽  
Barrier Energy ◽  
Calculation Results ◽  
And Diffusion

The first principles simulations are performed to investigate the adsorption and diffusion of aluminum, gallium and indium atoms on semi-polar gallium nitrides surface, the calculations are performed by using the Car–Parrinello molecular dynamics (CPMD) method. The aluminum ad-atoms adsorption in path 1 and path 3 are much stable than in path 2. The maximum adsorption energy of path1, path2 and path3 are different, which reveal that a different barrier energy pathway between indium ad-atom diffuse along path 1, path2 and path3. Our calculation results reveal that diffusion barriers of aluminum, gallium and indium atoms on semi-polar gallium nitride surface are anisotropy.

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.

Tavorite-FeSO4F as a potential cathode material for Mg ion batteries: a first principles calculation

2014 ◽  
Vol 16 (42) ◽  
pp. 22974-22978 ◽  
Author(s):  
Jiandong Wu ◽  
Guohua Gao ◽  
Guangming Wu ◽  
Bo Liu ◽  
Huiyu Yang ◽  
...  
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Diffusion Properties

The electrochemical and Mg ion diffusion properties of tavorite-Mg0.5FeSO4F were studied by using first principles calculations.

Lithium intercalation and diffusion in TiO2 nanotubes: a first-principles investigation

2016 ◽  
Vol 18 (35) ◽  
pp. 24370-24376 ◽  
Author(s):  
Ke Liang ◽  
Xue Chen ◽  
Zhenyu Guo ◽  
Tingjun Hou ◽  
Xiaohong Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Tio2 Nanotubes ◽  
Effective Diffusion ◽  
Diffusion Barriers ◽  
Lithium Intercalation ◽  
And Diffusion

The effective diffusion barriers between the outer and inner surfaces of the O2c–TiO2 NT can be as low as 0.53 eV.

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