Nanoscale Curvature-Induced Hydrogen Adsorption in Alkali Metal Doped Carbon Nanomaterials
K. R. S. Chandrakumar
K. Srinivasu
Swapan K. Ghosh
10.1021/jp8019446.s001
https://acs.figshare.com/articles/journal_contribution/Nanoscale_Curvature_Induced_Hydrogen_Adsorption_in_Alkali_Metal_Doped_Carbon_Nanomaterials/2908507
We have demonstrated through quantum chemical calculations that the reactivity of the carbon nanomaterials can be enhanced remarkably by introducing different types of curvature into the carbon nanosurface. This effect is observed to be more pronounced for a concave surface than for a convex one. The concept of curvature, derived from the structural parameters of the carbon nanosurface, can be used as a descriptor to measure the reactivity of the carbon nanotubes or fullerenes. Our results indicate that the tube diameter or radius alone may not be a good descriptor for their reactivity. However, the type of curvature as well as its magnitude can give valuable information regarding the nature of reactivity of the nanosurface. Finally, we demonstrate the application of this concept for the design of carbon nanomaterials with effective molecular hydrogen adsorption.
2008-10-09 00:00:00
concept
quantum chemical calculations
reactivity
type
curvature
carbon nanosurface
carbon nanomaterials
descriptor
Alkali Metal Doped Carbon NanomaterialsWe