Analysis of hydrogen diffusion in single-walled carbon nanotube was performed with molecular dynamic simulation. The diffusivity rate was simulated in order to study the interaction of molecular and atomic hydrogen with single-walled carbon nanotubes. The adsorption energy and repulsive energy were analyzed to explore the nanotube structure after desorption and the mechanism of desorption. Electric charge density was also studied in order to understand better the process of hydrogen adsorption in carbon nanotubes.

Simulation of Hydrogen Diffusion and Adsorption on Single-Walled Carbon Nanotube. Y.H.Liu, B.Tian, F.Wang, J.Wei, K.L.Zhang: ASME International Mechanical Engineering Congress and Exposition Proceedings, 2012, 9[A,B], 109-12