Computational study of carbon nanotube-substituted boron-nitrogen for hydrogen storage with density functional theory method (DFT)

Abstract

Computational study of pure carbon nanotube, carbon nanotubes and carbon nanotube substituted boron boron-nitrogen substituted as hydrogen storage has been done. This research was conducted using the method Density functional theory (DFT), B3LYP functional and basis set STO-3G. Substitution of boron and nitrogen atoms produce structures with lower total energy, while the boron atom substitution produces structures with higher total energy than the pure carbon nanotubes. Lowest total energy possessed by a carbon nanotube boron-nitrogen substituted by -1321 10−14 J, while nanotube pure carbon structure of -1.319 10−14 J and boron-substituted carbon nanotube of -1.314 10−14 J. The total value of lowest energy is obtained from 105 structure with the addition of molecular hydrogen.