scholarly journals First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity

2012 ◽  
Vol 426 (1-3) ◽  
pp. 139-147 ◽  
Author(s):  
Bo Sun ◽  
Haifeng Liu ◽  
Haifeng Song ◽  
Guangcai Zhang ◽  
Hui Zheng ◽  
...  
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
Chemical Activity ◽  
Surface Stability ◽  
First Principles Study ◽  
O Vacancy

First-principles study of the surface properties of U-Mo system

2018 ◽  
Vol 142 ◽  
pp. 355-360 ◽  
Author(s):  
Zhi-Gang Mei ◽  
Linyun Liang ◽  
Abdellatif M. Yacout
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
First Principles Study

First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys

2019 ◽  
Vol 3 (3) ◽  
Author(s):  
Xiaojie Li ◽  
Stephan Schönecker ◽  
Xiaoqing Li ◽  
Shengzhi Hao ◽  
Jijun Zhao ◽  
...  
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
Crystal Face ◽  
First Principles Study

Repairing single and double atomic vacancies in a C3N monolayer with CO or NO molecules: a first-principles study

2018 ◽  
Vol 20 (19) ◽  
pp. 13517-13527 ◽  
Author(s):  
Dongwei Ma ◽  
Jing Zhang ◽  
Yanan Tang ◽  
Zhaoming Fu ◽  
Zongxian Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Magnetic Property ◽  
First Principles ◽  
Chemical Activity ◽  
First Principles Calculation ◽  
First Principles Study ◽  
C And N

Using the first-principles calculation, it is found that the electronic structure, magnetic property and chemical activity of the C3N monolayer can be significantly changed by the C and N single vacancies. Thus, we explored the repairing of the C and N single vacancies in the C3N monolayer by the CO or NO molecules.

scholarly journals First-principles study of the surface properties of uranium carbides

2020 ◽  
Vol 542 ◽  
pp. 152257
Author(s):  
Zhi-Gang Mei ◽  
Bei Ye ◽  
Abdellatif M. Yacout ◽  
Benjamin Beeler ◽  
Yipeng Gao
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
First Principles Study

First principles study of surface stability and segregation of PdRuRh ternary metal alloy system

2018 ◽  
Vol 671 ◽  
pp. 51-59 ◽  
Author(s):  
Susan Meñez Aspera ◽  
Ryan Lacdao Arevalo ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai
Keyword(s):  
First Principles ◽  
Alloy System ◽  
Metal Alloy ◽  
Surface Stability ◽  
First Principles Study ◽  
Ternary Metal

scholarly journals First-principles study of the surface properties of γ-LiAlO2: Stability and tritium adsorption

2019 ◽  
Vol 522 ◽  
pp. 1-10 ◽  
Author(s):  
Ting Jia ◽  
Zhi Zeng ◽  
Hari Paudel ◽  
David J. Senor ◽  
Yuhua Duan
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
First Principles Study

Morphology and surface properties of LiVOPO4: a first principles study

2014 ◽  
Vol 16 (44) ◽  
pp. 24604-24609 ◽  
Author(s):  
Yuhan Li ◽  
Jingping Zhang ◽  
Fengmei Yang ◽  
Jing Liang ◽  
Hao Sun ◽  
...  
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
First Principles Study
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