The effect of surface structure on Ag atom adsorption over CuO(111) surfaces: A first principles study

2017 ◽  
Vol 425 ◽  
pp. 1111-1117 ◽  
Author(s):  
Riming Hu ◽  
Xiaolong Zhou ◽  
Jie Yu
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
First Principles Study ◽  
Effect Of Surface

First-principles study of native defects in bulk Sm2CuO4 and its (001) surface structure

2018 ◽  
Vol 123 (16) ◽  
pp. 161504 ◽  
Author(s):  
Fubao Zheng ◽  
Qinfang Zhang ◽  
Qiangqiang Meng ◽  
Baolin Wang ◽  
Fengqi Song ◽  
...  
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
Native Defects ◽  
First Principles Study

First principles study on surface structure and stability of alloyed cementite doped with Cr

2013 ◽  
Vol 100 ◽  
pp. 170-172 ◽  
Author(s):  
Yang Gao ◽  
Zhiqing Lv ◽  
Shuhua Sun ◽  
Minggui Qu ◽  
Zhongping Shi ◽  
...  
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
Structure And Stability ◽  
First Principles Study ◽  
Alloyed Cementite

Surface structure effect on the magnetic anisotropy of Co/Pd (001) thin film: A first principles study

2015 ◽  
Vol 589 ◽  
pp. 252-257 ◽  
Author(s):  
Minyeong Je ◽  
Heechae Choi ◽  
Yubin Hwang ◽  
Kyung-Han Yun ◽  
Yong-Chae Chung
Keyword(s):  
Thin Film ◽  
Magnetic Anisotropy ◽  
Surface Structure ◽  
First Principles ◽  
Structure Effect ◽  
First Principles Study

scholarly journals Probing the surface structure of hydroxyapatite through its interaction with hydroxyl: a first-principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (7) ◽  
pp. 3716-3722 ◽  
Author(s):  
Xian Wang ◽  
Li Zhang ◽  
Zeyu Liu ◽  
Qun Zeng ◽  
Gang Jiang ◽  
...  
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
First Principles Study

Hydroxyl adsorption alters the surface structure of hydroxyapatite.

The electrochemical properties of Co3O4 as a lithium-ion battery electrode: a first-principles study

2018 ◽  
Vol 20 (38) ◽  
pp. 25016-25022 ◽  
Author(s):  
Wei-Wei Liu ◽  
Woon-Ming Lau ◽  
Yanning Zhang
Keyword(s):  
Electrochemical Properties ◽  
Surface Structure ◽  
Lithium Ion Battery ◽  
First Principles ◽  
Rate Capability ◽  
Lithium Ion ◽  
Step Process ◽  
First Principles Study ◽  
Battery Electrode

Obvious structure distortions and volume expansions occur for LinCo3O4 with n > 1. The distorted surface structure of Li/Co3O4(110) also reduces the rate capability of Co3O4 anode. The lithiation process of LinCo3O4 follows a two-step process of Co3O4 → CoO → Co.

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