Density-Functional-Theory Calculation Analysis of Active Sites for Four-Electron Reduction of O2 on Fe/N-Doped Graphene

ACS Catalysis ◽  
2014 ◽  
Vol 4 (11) ◽  
pp. 4170-4177 ◽  
Author(s):  
Wei Liang ◽  
Junxiang Chen ◽  
Yuwen Liu ◽  
Shengli Chen
Keyword(s):  
Density Functional Theory ◽  
Active Sites ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Functional Theory ◽  
Doped Graphene ◽  
Electron Reduction ◽  
Theory Calculation ◽  
Calculation Analysis

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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