Artificial co-enzyme based on carbamoyl-modified viologen derivative cation radical for formate dehydrogenase in the catalytic CO2 reduction to formate

2020 ◽  
Vol 44 (43) ◽  
pp. 18803-18812
Author(s):  
Akimitsu Miyaji ◽  
Yutaka Amao
Keyword(s):  
Density Functional Theory ◽  
Kinetic Analysis ◽  
Density Functional ◽  
Formate Dehydrogenase ◽  
Density Functional Theory Calculation ◽  
Co2 Reduction ◽  
Cation Radical ◽  
Docking Simulation ◽  
Functional Theory ◽  
Theory Calculation

The interaction between the single-electron reduced carbamoyl-modified-4,4-bipyridinium salt and CbFDH in the CO2 reduction to formate is elucidated by enzymatic kinetic analysis, the docking simulation and density functional theory calculation.

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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