Adsorption and diffusion of hydrogen and oxygen in FCC-Co: a first-principles study

2017 ◽  
Vol 19 (48) ◽  
pp. 32404-32411 ◽  
Author(s):  
Wusong Liu ◽  
Naihua Miao ◽  
Linggang Zhu ◽  
Jian Zhou ◽  
Zhimei Sun
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Adsorption Of Hydrogen ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

We calculated the adsorption of hydrogen and oxygen on a Co surface and diffusion from the surface into sub-layers and the bulk.

Site preference and diffusion of hydrogen during hydrogenation of Mg: A first-principles study

2016 ◽  
Vol 41 (5) ◽  
pp. 3508-3516 ◽  
Author(s):  
Jinghua Xin ◽  
Jianchuan Wang ◽  
Yong Du ◽  
Lixian Sun ◽  
Baiyun Huang
Keyword(s):  
First Principles ◽  
Site Preference ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

Adsorption and Diffusion of Lithium and Sodium on Defective Rhenium Disulfide: A First Principles Study

2018 ◽  
Vol 10 (6) ◽  
pp. 5373-5384 ◽  
Author(s):  
Sankha Mukherjee ◽  
Avinav Banwait ◽  
Sean Grixti ◽  
Nikhil Koratkar ◽  
Chandra Veer Singh
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
And Diffusion

scholarly journals First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18823-18834
Author(s):  
E. E. Hernández-Vázquez ◽  
F. Munoz ◽  
S. López-Moreno ◽  
J. L. Morán-López
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
P Adsorption ◽  
First Principles Study ◽  
And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

First-principles study of electronic and diffusion properties of intrinsic defects in 4H-SiC

2020 ◽  
Vol 127 (8) ◽  
pp. 085702 ◽  
Author(s):  
Xiaolan Yan ◽  
Pei Li ◽  
Lei Kang ◽  
Su-Huai Wei ◽  
Bing Huang
Keyword(s):  
First Principles ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Properties
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