DFT investigation of hydrogen adsorption on the C3N nanotube

We performed a density functional theory study to investigate the storage of hydrogen molecule on the interior and exterior of C3N nanotubes (C3NNTs). Adsorption energy values corresponding to the adsorption of H-2 on the pristine C3NNT were calculated to be in the range of +2.31 to -5.27 kcal/mol for the interior and -1.22 to -2.13 kcal/mol for the exterior of the nanotube. The second adsorption of H-2 is site-selective so that the H-2 prefers to be adsorbed on two N atoms as far as possible from the first adsorbed-molecule with the adsorption energy of -1.61 kcal/mol. By increasing the coverage of adsorbed H-2 molecules, the adsorption energy per molecule is less exothermic. The electrical conductivity of the C3NNT is not sensitive to the presence of H-2 molecules and its value slightly changed after the hydrogen adsorption. (C) 2016 Elsevier Ltd. All rights reserved.