High stability and superior catalytic reactivity of nitrogen-doped graphene supporting Pt nanoparticles as a catalyst for the oxygen reduction reaction: a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34070-34077 ◽  
Author(s):  
Yu Tian ◽  
Yue-jie Liu ◽  
Jing-xiang Zhao ◽  
Yi-hong Ding
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Pt Nanoparticles ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Catalytic Reactivity

We investigated the structural and electronic properties of Pt13 nanoparticles on various nitrogen (N)-doped graphene and their interaction with O by density functional theory (DFT) calculations.

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.

scholarly journals Effect of nitrogen-doping configuration in graphene on the oxygen reduction reaction

RSC Advances ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 6035-6041 ◽  
Author(s):  
Shih-Hsuan Tai ◽  
Bor Kae Chang
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

The oxygen reduction reaction (ORR) reactivity of various nitrogen-doped graphene configurations are probed in detail using density functional theory (DFT) calculations.

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