Pourbaix diagrams of alkaline earth metal elements by combination of first principles calculations and thermochemical data

2010 ◽  
Vol 22 (38) ◽  
pp. 384206 ◽  
Author(s):  
T Suzuki ◽  
M Mori ◽  
K Matsunaga ◽  
I Tanaka
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Thermochemical Data ◽  
Alkaline Earth Metal ◽  
First Principles Calculations ◽  
Metal Elements ◽  
Pourbaix Diagrams

scholarly journals Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

RSC Advances ◽  
2017 ◽  
Vol 7 (27) ◽  
pp. 16360-16370 ◽  
Author(s):  
Muhammad Rafique ◽  
Yong Shuai ◽  
He-Ping Tan ◽  
Muhammad Hassan
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Monolayer Graphene ◽  
Alkaline Earth Metal ◽  
First Principles Calculations ◽  
Metal Atoms

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atom-doped monolayer graphene are investigated using first-principles calculations.

Promoting alkali and alkaline-earth metals on MgO for enhancing CO2capture by first-principles calculations

2014 ◽  
Vol 16 (45) ◽  
pp. 24818-24823 ◽  
Author(s):  
Kiwoong Kim ◽  
Jeong Woo Han ◽  
Kwang Soon Lee ◽  
Won Bo Lee
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
First Principles Calculations

Among 9 alkali and alkaline-earth metal promoters, Li, Ca, and Sr were identified as adequate promoters.

First-Principles Calculation of Solution Energy of Alkaline-Earth Metal Elements to BaTiO3

2007 ◽  
Vol 46 (10B) ◽  
pp. 7136-7140 ◽  
Author(s):  
Hiroki Moriwake ◽  
Tsukasa Hirayama ◽  
Yuichi Ikuhara ◽  
Isao Tanaka
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
First Principles Calculation ◽  
Alkaline Earth Metal ◽  
Metal Elements ◽  
Solution Energy

Comparisons between adsorption and diffusion of alkali, alkaline earth metal atoms on silicene and those on silicane: Insight from first-principles calculations

2016 ◽  
Vol 25 (6) ◽  
pp. 067103 ◽  
Author(s):  
Bo Xu ◽  
Huan-Sheng Lu ◽  
Bo Liu ◽  
Gang Liu ◽  
Mu-Sheng Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
And Diffusion

Probing the role of encapsulated alkaline earth metal atoms in endohedral metallofullerenes M@C76 (M = Ca, Sr, and Ba) by first-principles calculations

2012 ◽  
Vol 41 (17) ◽  
pp. 5294 ◽  
Author(s):  
Tao Yang ◽  
Xiang Zhao ◽  
Qian Xu ◽  
Hong Zheng ◽  
Wei-Wei Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
First Principles Calculations ◽  
Endohedral Metallofullerenes ◽  
Metal Atoms

First-principles study of the magnetic properties of nitrogen-doped alkaline earth metal oxides

2012 ◽  
Vol 407 (15) ◽  
pp. 2875-2878 ◽  
Author(s):  
Masayoshi Seike ◽  
Van An Dinh ◽  
Kazunori Sato ◽  
Hiroshi Katayama Yoshida
Keyword(s):  
Magnetic Properties ◽  
Metal Oxides ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Nitrogen Doped ◽  
First Principles Study ◽  
Alkaline Earth Metal Oxides

First principles study of alkali and alkaline earth metal ions adsorption and diffusion on penta-graphene

2019 ◽  
Vol 342 ◽  
pp. 115062 ◽  
Author(s):  
Hewen Wang ◽  
Wenwei Luo ◽  
Zhengfang Tian ◽  
Chuying Ouyang
Keyword(s):  
Metal Ions ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
First Principles Study ◽  
Alkaline Earth Metal Ions ◽  
And Diffusion
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