scholarly journals First-principles study of the adsorption energy and work function of oxygen adsorption on Ni(111) surface

2009 ◽  
Vol 58 (3) ◽  
pp. 1924 ◽  
Author(s):  
Xu Gui-Gui ◽  
Wu Qing-Yun ◽  
Zhang Jian-Min ◽  
Chen Zhi-Gao ◽  
Huang Zhi-Gao
Keyword(s):  
Work Function ◽  
Adsorption Energy ◽  
First Principles ◽  
Oxygen Adsorption ◽  
First Principles Study

First-principles study on the stability and work function of low-index surfaces of TiB2

2020 ◽  
Vol 172 ◽  
pp. 109356 ◽  
Author(s):  
Qian Wang ◽  
Changzhi Liu ◽  
Ruijuan Yao ◽  
Hong Zhu ◽  
Xiaomin Liu ◽  
...  
Keyword(s):  
Work Function ◽  
First Principles ◽  
First Principles Study ◽  
The Stability

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 adsorption energy of Fe on the N-doped CNT bus-bar

2017 ◽  
Vol 55 (4) ◽  
pp. 1162-1169
Author(s):  
Yang Zhong-Hua ◽  
LI Rong-De ◽  
QU Ying-Dong ◽  
Zhang Qiao
Keyword(s):  
Adsorption Energy ◽  
First Principles ◽  
First Principles Study

scholarly journals Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (69) ◽  
pp. 43521-43530 ◽  
Author(s):  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Yongliang Yong ◽  
Xiaohong Li ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Adsorption Energy ◽  
Geometric Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Hydrogenated Graphene

The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.

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
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