Electronic Structure of Nitrogen-Doped Graphene in the Ground and Core-Excited States from First-Principles Simulations

2015 ◽  
Vol 119 (29) ◽  
pp. 16660-16666 ◽  
Author(s):  
Xin Li ◽  
Weijie Hua ◽  
Jinghua Guo ◽  
Yi Luo
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
First Principles ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

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.

Electrocatalytic oxygen reduction kinetics on Fe-center of nitrogen-doped graphene

2014 ◽  
Vol 16 (27) ◽  
pp. 13733-13740 ◽  
Author(s):  
Jing Sun ◽  
Ya-Hui Fang ◽  
Zhi-Pan Liu
Keyword(s):  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Kinetics ◽  
Nitrogen Doped ◽  
Electrocatalytic Oxygen Reduction ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Oxygen Reduction Kinetics

OOH dissociation is the key step in electrocatalytic oxygen reduction on Fe–N centers of graphite, as revealed from first principles.

scholarly journals Structural, electronic and catalytic performances of single-atom Fe stabilized by divacancy-nitrogen-doped graphene

RSC Advances ◽  
2017 ◽  
Vol 7 (13) ◽  
pp. 7920-7928 ◽  
Author(s):  
Zhiyong Liu ◽  
Tingwei He ◽  
Kaikai Liu ◽  
Weiguang Chen ◽  
Yanan Tang
Keyword(s):  
First Principles ◽  
Catalytic Properties ◽  
Single Atom ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Catalytic Performances

The geometric, electronic and catalytic properties of a single-atom Fe embedded GN4 sheet (Fe–GN4) were systematically studied using first-principles calculations.

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