The role of heteroatoms in carbon nanotubes for hydrogen storage

摘要

Carbon materials should have specific centers for hydrogen adsorption/absorption. The Universal Force Field and Density Functional Theory have been used to find the role of heteroatom substitution in carbon nanotubes as an activator. The effect of various het-eroatoms like nitrogen, phosphorus, sulphur and boron for hydrogen activation and their geometrical positions has been identified for easy hydrogenation. This will be one of the possible centers-where hydrogen adsorption/absorption is initiated.