Comparative Study of Sodium and Lithium Intercalation and Diffusion Mechanism in Black Phosphorus from First-principles Simulation

2014 ◽  
Vol 43 (12) ◽  
pp. 1940-1942 ◽  
Author(s):  
Xue-fang Yu ◽  
Hiroshi Ushiyama ◽  
Koichi Yamashita
Keyword(s):  
Comparative Study ◽  
First Principles ◽  
Diffusion Mechanism ◽  
Black Phosphorus ◽  
Lithium Intercalation ◽  
And Diffusion

First-principles investigation on stability and diffusion mechanism of helium impurities in 4H-SiC

2018 ◽  
Vol 499 ◽  
pp. 168-174 ◽  
Author(s):  
Xiao-Yong Yang ◽  
Yong Lu ◽  
Shahid Hussain ◽  
Tao Duan ◽  
Ping Zhang
Keyword(s):  
First Principles ◽  
Diffusion Mechanism ◽  
And Diffusion

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.

scholarly journals Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

2017 ◽  
Vol 8 ◽  
pp. 1742-1748
Author(s):  
Fadil Iyikanat ◽  
Ali Kandemir ◽  
Cihan Bacaksiz ◽  
Hasan Sahin
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Energy Surface ◽  
Diffusion Mechanism ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory ◽  
Diffusion Characteristics ◽  
And Diffusion

Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.

Adsorption and diffusion mechanism of hydrogen atom on the Li2O (111) and (110) surfaces from first principles calculations

2019 ◽  
Vol 513 ◽  
pp. 232-240 ◽  
Author(s):  
Zhihong Yuan ◽  
Xianggang Kong ◽  
Shenggui Ma ◽  
Tao Gao ◽  
Chengjian Xiao ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
First Principles ◽  
Diffusion Mechanism ◽  
First Principles Calculations ◽  
And Diffusion

scholarly journals First Principles Study of the Stability and Diffusion Mechanism of a Carbon Vacancy in the Vicinity of a SiO 2 /4H–SiC Interface

2019 ◽  
Vol 216 (17) ◽  
pp. 1900328
Author(s):  
Hind Alsnani ◽  
Jonathan P. Goss ◽  
Patrick Briddon ◽  
Mark Rayson ◽  
Alton B. Horsfall
Keyword(s):  
First Principles ◽  
Diffusion Mechanism ◽  
Carbon Vacancy ◽  
First Principles Study ◽  
The Stability ◽  
And Diffusion

The performance of adsorption, dissociation and diffusion mechanism of hydrogen on the Ti-doped ZrCo(110) surface

2019 ◽  
Vol 21 (23) ◽  
pp. 12597-12605 ◽  
Author(s):  
Qingqing Wang ◽  
Xianggang Kong ◽  
Huilei Han ◽  
Ge Sang ◽  
Guanghui Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Diffusion Mechanism ◽  
First Principles Calculation ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

Compared with pristine ZrCo(110), the adsorption, dissociation, and successive diffusion of hydrogen on the Ti-decorated ZrCo(110) have been investigated based on first-principles calculation.

One-dimensional water channels in lanthanum sulfate: a first-principles study

2017 ◽  
Vol 5 (38) ◽  
pp. 20188-20194 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Hirotaka Tai ◽  
Naoyuki Hatada ◽  
Kunihiko Shizume ◽  
Tetsuya Uda
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Stable Structure ◽  
Functional Theory ◽  
One Dimensional ◽  
The Density Functional Theory ◽  
Lanthanum Sulfate ◽  
And Diffusion

The stable structure and diffusion mechanism of water in lanthanum sulfate La2(SO4)3 have been theoretically analyzed in a first-principles manner based on the density functional theory (DFT).

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