Dissociative adsorption of 2,3,7,8-TCDD on the surfaces of typical metal oxides: a first-principles density functional theory study

2014 ◽  
Vol 16 (12) ◽  
pp. 5553 ◽  
Author(s):  
Shuo Zhao ◽  
Xiaodong Ma ◽  
Qin Pang ◽  
Hongwen Sun ◽  
Guichang Wang
Keyword(s):  
Density Functional Theory ◽  
Metal Oxides ◽  
First Principles ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study into H2O dissociative adsorption on the Fe5C2(010) surface

2013 ◽  
Vol 468 ◽  
pp. 370-383 ◽  
Author(s):  
Rui Gao ◽  
Dong-Bo Cao ◽  
Shaoli Liu ◽  
Yong Yang ◽  
Yong-Wang Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

Fine tuning the band-gap of graphene by atomic and molecular doping: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 55990-56003 ◽  
Author(s):  
Akhtar Hussain ◽  
Saif Ullah ◽  
M. Arshad Farhan
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Fine Tuning ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
Molecular Doping ◽  
Co Doped

First-principles density functional theory (DFT) based calculations were carried out to investigate the structural and electronic properties of beryllium and nitrogen co-doped and BeN/BeO molecules-doped graphene systems.

Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study

2013 ◽  
Vol 113 (6) ◽  
pp. 063517 ◽  
Author(s):  
Ming-Hsien Lee ◽  
Po-Liang Liu ◽  
Yung-An Hong ◽  
Yen-Ting Chou ◽  
Jia-Yang Hong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures
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