Theoretical Study of Adsorption CO Molecule on Palladium-Doped Boron Nitride Nanotubes

摘要

By using the density functional theory (DFT), we have investigated CO molecules adsorbed on palladium atom doped (Pd-doped) (5, 5) and (6, 6) boron nitride nanotubes (BNNTs). In order to investigate the electronic and structural properties of all the research objects, we calculated the band gap (E_g), bind energy (E_b), and density of state (DOS). The results show that energy gaps of BNNTs reduced by doped impurity Pd atom, but there are no obvious changes with the tube diameter of Pd-BNNTs change. One impurity Pd atom substituting one B (Pd_B) or N atom (Pd_N) of pristine BNNTs can increase the reactivity with CO molecule. The energy gaps for CO molecule adsorption on the tube wall of Pd-BNNTs reduced. This indicates that Pd-doped BNNTs can be considered as nano gas sensitive material.