scholarly journals Density Functional Study of Oxygen Reduction Reaction on Oxygen Doped Graphene

2015 ◽  
Author(s):  
Jianping Sun ◽  
Xiaodong Liang
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Study ◽  
Density Functional Study ◽  
Doped Graphene

A density functional study on the oxygen reduction reaction mechanism on FeN2-doped graphene

2018 ◽  
Vol 42 (9) ◽  
pp. 6873-6879 ◽  
Author(s):  
Yuewen Yang ◽  
Kai Li ◽  
Yanan Meng ◽  
Ying Wang ◽  
Zhijian Wu
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Rational Design ◽  
Reduction Reaction ◽  
Functional Study ◽  
Highly Active ◽  
Doped Graphene ◽  
Commercial Applications

The rational design of heteroatom doped graphene as a highly active and non-noble oxygen reduction reaction (ORR) electrocatalyst is significant for the commercial applications of fuel cells.

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 Oxygen Reduction Reaction Catalyzed by Pt3M (M = 3d Transition Metals) Supported on O-doped Graphene

Catalysts ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 156
Author(s):  
Chaonan Cui ◽  
Mengnan Sun ◽  
Xinli Zhu ◽  
Jinyu Han ◽  
Hua Wang ◽  
...  
Keyword(s):  
Transition Metals ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Adsorption Energy ◽  
Density Functional ◽  
Energy Difference ◽  
Oxygen Adsorption ◽  
Reduction Reaction ◽  
Computational Method ◽  
Doped Graphene

Pt3M (M = 3d transition metals) supported on oxygen-doped graphene as an electrocatalyst for oxygen reduction was investigated using the periodic density functional theory-based computational method. The results show that oxygen prefers to adsorb on supported Pt3M in a bridging di-oxygen configuration. Upon reduction, the O–O bond breaks spontaneously and the oxygen adatom next to the metal–graphene interface is hydrogenated, resulting in co-adsorbed O* and OH* species. Water formation was found to be the potential-limiting step on all catalysts. The activity for the oxygen reduction reaction was evaluated against the difference of the oxygen adsorption energy on the Pt site and the M site of Pt3M and the results indicate that the oxygen adsorption energy difference offers an improved prediction of the oxygen reduction activity on these catalysts. Based on the analysis, Pt3Ni supported on oxygen-doped graphene exhibits an enhanced catalytic performance for oxygen reduction over Pt4.

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