Understanding the Oxygen Reduction Reaction on Pd-Based Alloys (Pd-M, M=Ni, Co) Surfaces Using Density Functional Theory Calculations

2019 ◽  
Vol 19 (27) ◽  
pp. 109-116 ◽  
Author(s):  
Bing Li ◽  
Jeffrey Greeley ◽  
Jai Prakash
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

2010 ◽  
Vol 55 (27) ◽  
pp. 7975-7981 ◽  
Author(s):  
Vladimir Tripković ◽  
Egill Skúlason ◽  
Samira Siahrostami ◽  
Jens K. Nørskov ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory

Synergistic effect between atomically dispersed Fe and Co metal sites for enhanced oxygen reduction reaction

2020 ◽  
Vol 8 (8) ◽  
pp. 4369-4375 ◽  
Author(s):  
Lulu Chen ◽  
Yelong Zhang ◽  
Lile Dong ◽  
Wenxiu Yang ◽  
Xiangjian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Synergetic Effect ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Air Battery

Atomically dispersed Fe and Co on N-doped carbon were prepared as ORR and Zn–air battery catalysts, and the synergetic effect between Fe–N4 and Co–N4 was demonstrated by electrochemical results and density functional theory 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).

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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