Screening of catalytic oxygen reduction reaction activity of metal-doped graphene by density functional theory

2016 ◽  
Vol 379 ◽  
pp. 291-295 ◽  
Author(s):  
Xin Chen ◽  
Shuangjing Chen ◽  
Jinyu Wang
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Oxygen Reduction Reaction Activity ◽  
Functional Theory ◽  
Doped Graphene ◽  
Metal Doped

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.

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

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