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 A DFT Study of the Oxygen Reduction Reaction Mechanism on Be Doped Graphene

2021 ◽  
Author(s):  
Caroline Kwawu ◽  
Albert Aniagyei ◽  
Destiny Konadu ◽  
Kenneth Limbey ◽  
Richard Tia ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Active Sites ◽  
Density Functional ◽  
High Surface ◽  
High Surface Area ◽  
Dft Method ◽  
Reduction Reaction ◽  
Doped Graphene

Abstract Graphene despite its high surface area has very limited activity towards the oxygen reduction reaction (ORR), demonstrating selectivity towards the unfavorable two-electron mechanism. We have employed the spin polarized density functional theory (DFT) method to investigate the effect of the heteroatom p-type beryllium (Be) dopant on the oxygen reduction reaction activity of graphene. The preferred doping sites, active sites and reaction mechanism available on the doped graphene surfaces were investigated with increasing Be concentrations of 0.03 ML, 0.06 ML and 0.09 ML. Our results reveal that oxygen does not bind strongly to bare graphene, and Be at the lattice sites provides site for the oxygen adsorption and ORR. Oxygen binds dissociatively on the doped surfaces preferentially in the order 0.06 ML > 0.09 ML > 0.03 ML. From this studies introduction of Be impurities in a single honeycomb ring of graphene has significant impact on the binding and adsorbate-adsorbent interactions which leads to dissociative adsorption of oxygen, favouring the 4e- ORR pathway. The reaction is kinetically favoured most on the surface with a stronger O* binding and weaker OH* binding. Overall, the 0.03 ML and 0.06 ML doped surfaces are the most active facets for the ORR showing exergonic reaction energies at 0 V.

Nitrogen and sulfur co-doped graphene supported PdW alloys as highly active electrocatalysts for oxygen reduction reaction

2018 ◽  
Vol 43 (11) ◽  
pp. 5530-5540 ◽  
Author(s):  
Xiang Sun ◽  
Wanhui Li ◽  
Hongwei Mi ◽  
Yongliang Li ◽  
Peixin Zhang ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Highly Active ◽  
Doped Graphene ◽  
Co Doped

scholarly journals Oxygen Reduction Reaction Mechanism of Nitrogen-Doped Graphene Derived from Ionic Liquid

2017 ◽  
Vol 142 ◽  
pp. 1319-1326 ◽  
Author(s):  
Yiyi She ◽  
Jinfan Chen ◽  
Chengxu Zhang ◽  
Zhouguang Lu ◽  
Meng Ni ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Reaction Mechanism ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene
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