Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: A density functional theory study

2013 ◽  
Vol 38 (2) ◽  
pp. 1157-1165 ◽  
Author(s):  
Guikai Zhang ◽  
Xiaolin Wang ◽  
Yifu Xiong ◽  
Yan Shi ◽  
Jiangfeng Song ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Permeation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrogen Permeation Barrier ◽  
Α Al2o3 ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

scholarly journals Density functional theory study on the electronic properties and stability of silicene/silicane nanoribbons

2015 ◽  
Vol 3 (16) ◽  
pp. 3954-3959 ◽  
Author(s):  
Q. G. Jiang ◽  
J. F. Zhang ◽  
Z. M. Ao ◽  
Y. P. Wu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Minimum Energy ◽  
Density Functional Theory Study ◽  
Hydrogen Atoms ◽  
Energy Barriers ◽  
Functional Theory ◽  
Diffusion Of Hydrogen

The minimum energy barriers for the diffusion of hydrogen atoms at the zigzag and armchair interfaces of SSNRs are respectively 1.54 and 1.47 eV.

Density Functional Theory Study of Co, Rh, and Ir Atoms Deposited on the α-Al2O3(0001) Surface

2004 ◽  
Vol 108 (40) ◽  
pp. 15671-15678 ◽  
Author(s):  
N. Cruz Hernández ◽  
A. Márquez ◽  
J. F. Sanz ◽  
J. R. B. Gomes ◽  
F. Illas
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Α Al2o3
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