Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction reaction

2016 ◽  
Vol 18 (6) ◽  
pp. 5040-5047 ◽  
Author(s):  
Huiying Zhang ◽  
Jingxiang Zhao ◽  
Qinghai Cai
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Pyridine Derivative ◽  
Functional Theory ◽  
Metal Free ◽  
Dft Computations ◽  
New Class

In this study, a strategy to design a new class of metal-free electrocatalysts for the oxygen reduction reaction (ORR) was proposed by means of density functional theory (DFT) computations.

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).

Density functional theory study of oxygen reduction reaction on Pt/Pd3Al(111) alloy electrocatalyst

2016 ◽  
Vol 18 (21) ◽  
pp. 14234-14243 ◽  
Author(s):  
B. B. Xiao ◽  
X. B. Jiang ◽  
Q. Jiang
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Intensive Research

Developing efficient catalysts for the oxygen reduction reaction (ORR) to reduce cathode Pt loading without sacrificing the performance has been under intensive research.

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