scholarly journals Oxygen reduction on a Pt(111) catalyst in HT-PEM fuel cells by density functional theory

AIP Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 085020 ◽  
Author(s):  
Hong Sun ◽  
Jie Li ◽  
Saif Almheiri ◽  
Jianyu Xiao
Keyword(s):  
Density Functional Theory ◽  
Fuel Cells ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Pem Fuel Cells ◽  
Functional Theory

A density functional theory study of catalytic sites for oxygen reduction in Fe/N/C catalysts used in H2/O2 fuel cells

2014 ◽  
Vol 16 (27) ◽  
pp. 13654 ◽  
Author(s):  
Csaba E. Szakacs ◽  
Michel Lefèvre ◽  
Ulrike I. Kramm ◽  
Jean-Pol Dodelet ◽  
François Vidal
Keyword(s):  
Density Functional Theory ◽  
Fuel Cells ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Catalytic Sites

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.

Catalytic performance of graphene quantum dot supported manganese phthalocyanine for efficient oxygen reduction: density functional theory approach

2019 ◽  
Vol 43 (1) ◽  
pp. 348-355 ◽  
Author(s):  
Nguyet N. T. Pham ◽  
Jong S. Park ◽  
Hee-Tak Kim ◽  
Hyoung-Juhn Kim ◽  
Young-A Son ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Quantum Dot ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Catalytic Performance ◽  
Theory Approach ◽  
Functional Theory ◽  
Graphene Quantum Dot ◽  
Orr Activity

The thermodynamic free-energy diagrams predict that MnPc/GQD is more active toward ORR than the isolated MnPc, clearly highlighting the effect of the GQD matrix on ORR activity from a thermodynamic perspective.

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