DFT investigation of hydrogen adsorption on the C3N nanotube. (November 2016)

• Record Type: Journal Article
• Authors: Eslami, Majid; Moradi, Morteza; Moradi, Reza
• Is Part Of: Vacuum. Volume 133(2016)
• Page Start: 7
• Page End: 12
• Publication Date: 2016-11
• Subjects: DFT -- Nanotube -- Hydrogen storage; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2016.08.001
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: We performed a density functional theory study to investigate the storage of hydrogen molecule on the interior and exterior of C3 N nanotubes (C3 NNTs). Adsorption energy values corresponding to the adsorption of H2 on the pristine C3 NNT 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 H2 is site-selective so that the H2 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 H2 molecules, the adsorption energy per molecule is less exothermic. The electrical conductivity of the C3 NNT is not sensitive to the presence of H2 molecules and its value slightly changed after the hydrogen adsorption. Highlights: DFT study on the H2 storage of C3 N nanotubes (C3 NNTs). By increasing the coverage of H2, the adsorption energy decreases. The electronic properties of C3 N are not sensitive to the presence of H2 molecules.