Tuning the electronic structure of transition metals embedded in nitrogen-doped graphene for electrocatalytic nitrogen reduction: a first-principles study

Nanoscale ◽  
2020 ◽  
Vol 12 (17) ◽  
pp. 9696-9707 ◽  
Author(s):  
Xiaonan Zheng ◽  
Yuan Yao ◽  
Ya Wang ◽  
Yang Liu
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metals ◽  
First Principles ◽  
Promising Candidate ◽  
Nitrogen Reduction ◽  
Nitrogen Doped ◽  
First Principles Study ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

The Fe/Mn–N–C catalyst is a promising candidate for the NRR as it shows significantly improved NRR catalytic activity and strong selectivity against the HER.

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