The adsorption, diffusion and capacity of lithium on novel boron-doped graphene nanoribbon: A density functional theory study

2019 ◽  
Vol 466 ◽  
pp. 737-745 ◽  
Author(s):  
Haili Liu ◽  
Huilong Dong ◽  
Yujin Ji ◽  
Lu Wang ◽  
Tingjun Hou ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Graphene Nanoribbon ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Boron Doped ◽  
Doped Graphene

Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

2011 ◽  
Vol 257 (17) ◽  
pp. 7443-7446 ◽  
Author(s):  
Shuanghong Gao ◽  
Zhaoyu Ren ◽  
Lijuan Wan ◽  
Jiming Zheng ◽  
Ping Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Graphene Surface ◽  
Boron Doped ◽  
Doped Graphene

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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