First-principles investigations of oxygen adsorption at TiNi surface and the TiO2/TiO–TiNi interface

2013 ◽  
Vol 426 ◽  
pp. 118-126 ◽  
Author(s):  
Svetlana E. Kulkova ◽  
Alexander V. Bakulin ◽  
Q.M. Hu ◽  
Rui Yang
Keyword(s):  
First Principles ◽  
Oxygen Adsorption ◽  
Tini Surface

scholarly journals First principles calculations of oxygen adsorption on the UN(001) surface

2009 ◽  
Vol 603 (1) ◽  
pp. 50-53 ◽  
Author(s):  
Yu.F. Zhukovskii ◽  
D. Bocharov ◽  
E.A. Kotomin ◽  
R.A. Evarestov ◽  
A.V. Bandura
Keyword(s):  
First Principles ◽  
Oxygen Adsorption ◽  
First Principles Calculations

scholarly journals Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4945
Author(s):  
Li-Hua Qu ◽  
Xiao-Long Fu ◽  
Chong-Gui Zhong ◽  
Peng-Xia Zhou ◽  
Jian-Min Zhang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Compressive Strain ◽  
Oxygen Adsorption ◽  
Strain Engineering ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Calculation Results ◽  
Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

First-principles study of atomic oxygen adsorption on boron-substituted graphite

2008 ◽  
Vol 602 (1) ◽  
pp. 37-45 ◽  
Author(s):  
Qianku Hu ◽  
Qinghua Wu ◽  
Guang Sun ◽  
Xiaoguang Luo ◽  
Zhongyuan Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Atomic Oxygen ◽  
Oxygen Adsorption ◽  
First Principles Study ◽  
Atomic Oxygen Adsorption

Surface relaxation and oxygen adsorption behavior of different SiC polytypes: a first-principles study

2010 ◽  
Vol 22 (26) ◽  
pp. 265003 ◽  
Author(s):  
Junjie Wang ◽  
Litong Zhang ◽  
Qingfeng Zeng ◽  
Gérard L Vignoles ◽  
Laifei Cheng
Keyword(s):  
First Principles ◽  
Oxygen Adsorption ◽  
Adsorption Behavior ◽  
Surface Relaxation ◽  
First Principles Study

First-principles study of oxygen adsorption on Fe(110) surface

2012 ◽  
Vol 258 (22) ◽  
pp. 8484-8491 ◽  
Author(s):  
Xiaochao Tan ◽  
Jicheng Zhou ◽  
Yinqiao Peng
Keyword(s):  
First Principles ◽  
Oxygen Adsorption ◽  
First Principles Study

First-principles study on the catalytic role of Ag in the oxygen adsorption of LaMnO3(001) surface

2012 ◽  
Vol 258 (7) ◽  
pp. 2602-2606 ◽  
Author(s):  
Yongjun Zhou ◽  
Zhe Lü ◽  
Pengzhen Guo ◽  
Yanting Tian ◽  
Xiqiang Huang ◽  
...  
Keyword(s):  
First Principles ◽  
Oxygen Adsorption ◽  
First Principles Study ◽  
Catalytic Role
Sign in / Sign up

Export Citation Format

Share Document