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.

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.

scholarly journals First-principles study of the structural stability and electrochemical properties of Na2MSiO4 (M = Mn, Fe, Co and Ni) polymorphs

2017 ◽  
Vol 19 (22) ◽  
pp. 14462-14470 ◽  
Author(s):  
F. Bianchini ◽  
H. Fjellvåg ◽  
P. Vajeeston
Keyword(s):  
Electrochemical Properties ◽  
Structural Stability ◽  
Configuration Space ◽  
Cathode Materials ◽  
First Principles ◽  
Diffusion Barriers ◽  
First Principles Study ◽  
And Diffusion

We present a DFT-based study of Na orthosilicates Na2MSIO4 (M = Mn, Fe, CO, Ni), promising novel cathode materials. The configuration space is explored, and the Na intercalation potential and diffusion barriers are calculated.

Binding sites and diffusion barriers of a Ga adatom on theGaAs(001)−c(4×4)surface from first-principles computations

2010 ◽  
Vol 82 (16) ◽  
Author(s):  
J. L. Roehl ◽  
A. Kolagatla ◽  
V. K. K. Ganguri ◽  
S. V. Khare ◽  
R. J. Phaneuf
Keyword(s):  
First Principles ◽  
Binding Sites ◽  
Diffusion Barriers ◽  
And Diffusion

First-Principles Study of Lithium Intercalation and Diffusion in Oxygen-Defective Titanium Dioxide

2018 ◽  
Vol 122 (34) ◽  
pp. 19447-19454 ◽  
Author(s):  
Hsiu-Liang Yeh ◽  
Shih-Hsuan Tai ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Lithium Intercalation ◽  
First Principles Study ◽  
And Diffusion

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.

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