Single-atom Fe and N co-doped graphene for lithium-sulfur batteries: a density functional theory study

2019 ◽  
Vol 6 (9) ◽  
pp. 095620 ◽  
Author(s):  
Qing-Wen Zeng ◽  
Ri-Ming Hu ◽  
Zhi-Bin Chen ◽  
Jia-Xiang Shang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Lithium Sulfur Batteries ◽  
Doped Graphene ◽  
Co Doped ◽  
Lithium Sulfur

Effect of lithium-trapping on nitrogen-doped graphene as an anchoring material for lithium–sulfur batteries: a density functional theory study

2017 ◽  
Vol 19 (41) ◽  
pp. 28189-28194 ◽  
Author(s):  
Gyu Seong Yi ◽  
Eun Seob Sim ◽  
Yong-Chae Chung
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Lithium Sulfur Batteries ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Lithium Sulfur

Li-trapping induces a change in active site and endows N-doped graphene with advanced anchoring properties.

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

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.

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