With clean fuels increasingly used for transportation due to environmental concerns and limited supply of fossil fuels, hydrogen is attracting more attention as a clean fuel free from carbon dioxide and other greenhouse gas emissions. Analysis of hydrogen diffusion in single-walled carbon nanotube was performed with molecular dynamic simulation. The carbon nanotube is chosen because of a well-known fact that it is an excellent adsorption material with high surface volume ratio. In this paper, diffusivity rate are simulated to study the interaction of molecular and atomic hydrogen with single-walled carbon nanotubes. The adsorption energy and repulsive energy are analyzed to explore the nanotube structure after desorption and the mechanism of desorption. Electric charge density is also studied in order to understand better the process of hydrogen adsorption in CNT. A background of the hydrogen storage problem with carbon nanotubes is provided and the issues to be resolved have been highlighted. Future directions to address these challenges have also been suggested. We make a case that molecular simulation studies can identify the most promising structures and compositions to maximize hydrogen storage.

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