Nanoscale Curvature-Induced Hydrogen Adsorption in Alkali Metal Doped Carbon Nanomaterials

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.