First principles calculation of hydrogen adsorption, dissociation and diffusion on Cr/Ni/Mn doped α-Al2O3 (0001) surface

2020 ◽  
Author(s):  
Man Jiang ◽  
Junjun Mao ◽  
Xiufen Li ◽  
Zhiquan Chen
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Calculation ◽  
Α Al2o3 ◽  
And Diffusion ◽  
Mn Doped

First-principles calculation of hydrogen adsorption and diffusion on Mn-doped Mg 2 Ni (010) surfaces

2017 ◽  
Vol 425 ◽  
pp. 148-155 ◽  
Author(s):  
Ziying Zhang ◽  
Jiarui Jin ◽  
Huizhen Zhang ◽  
Xiaoxiao Qi ◽  
Yang Bian ◽  
...  
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Calculation ◽  
And Diffusion ◽  
Mn Doped

scholarly journals First-Principles Investigation of Atomic Hydrogen Adsorption and Diffusion on/into Mo-doped Nb (100) Surface

2018 ◽  
Vol 8 (12) ◽  
pp. 2466 ◽  
Author(s):  
Yang Wu ◽  
Zhongmin Wang ◽  
Dianhui Wang ◽  
Jiayao Qin ◽  
Zhenzhen Wan ◽  
...  
Keyword(s):  
First Principles ◽  
Atomic Hydrogen ◽  
Energy Barrier ◽  
Hydrogen Adsorption ◽  
Hydrogen Permeation ◽  
Diffusion Path ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Tetrahedral Interstitial Site ◽  
And Diffusion

To investigate Mo doping effects on the hydrogen permeation performance of Nb membranes, we study the most likely process of atomic hydrogen adsorption and diffusion on/into Mo-doped Nb (100) surface/subsurface (in the Nb12Mo4 case) via first-principles calculations. Our results reveal that the (100) surface is the most stable Mo-doped Nb surface with the smallest surface energy (2.75 J/m2). Hollow sites (HSs) in the Mo-doped Nb (100) surface are H-adsorption-favorable mainly due to their large adsorption energy (−4.27 eV), and the H-diffusion path should preferentially be HS→TIS (tetrahedral interstitial site) over HS→OIS (octahedral interstitial site) because of the correspondingly lower H-diffusion energy barrier. With respect to a pure Nb (100) surface, the Mo-doped Nb (100) surface has a smaller energy barrier along the HS→TIS pathway (0.31 eV).

First principles investigation of hydrogen adsorption and dissociation on Fe doped α-Al2O3 (0001) surface

2020 ◽  
Vol 533 ◽  
pp. 152102
Author(s):  
Man Jiang ◽  
Baojie Nie ◽  
Zhangcan Yang ◽  
Muyi Ni ◽  
Zhiquan Chen
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
Α Al2o3 ◽  
Adsorption And Dissociation

Effects of hydrogen on Mn-doped GaN: A first principles calculation

2013 ◽  
Vol 425 ◽  
pp. 38-41 ◽  
Author(s):  
M.S. Wu ◽  
B. Xu ◽  
G. Liu ◽  
X.L. Lei ◽  
C.Y. Ouyang
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Mn Doped

Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation

2011 ◽  
Vol 115 (14) ◽  
pp. 6809-6814 ◽  
Author(s):  
Mazharul M. Islam ◽  
Monica Calatayud ◽  
Gianfranco Pacchioni
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
Anatase Tio2 ◽  
And Diffusion

First-Principles Calculation of Lithium Adsorption and Diffusion on Silicene

2013 ◽  
Vol 30 (1) ◽  
pp. 017103 ◽  
Author(s):  
Juan Huang ◽  
Hong-Jin Chen ◽  
Mu-Sheng Wu ◽  
Gang Liu ◽  
Chu-Ying Ouyang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
And Diffusion
Sign in / Sign up

Export Citation Format

Share Document