Why Pore Width of Nanoporous Carbon Materials Determines the Preferred Solvated States of Alkaline Cations: A Density Functional Theory Calculation Study

2019 ◽  
Vol 123 (35) ◽  
pp. 21457-21466 ◽  
Author(s):  
Takashi Yumura ◽  
Marie Ishikura ◽  
Koki Urita
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Carbon Materials ◽  
Density Functional Theory Calculation ◽  
Nanoporous Carbon ◽  
Pore Width ◽  
Functional Theory ◽  
Theory Calculation ◽  
Alkaline Cations ◽  
Nanoporous Carbon Materials

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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