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

Abstract:

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 (Eg), bind energy (Eb), 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 (PdB) or N atom (PdN) 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.

• Periodical: Advanced Materials Research (Volume 662)
• Pages: 233-238
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.662.233
• Online since: February 2013
• Authors: Miao Sun, Jing Wen Xu, Yu Cui, Gong Lian Wu, Hui Zhang, Ze Sheng Li
• Keywords: Adsorption, Boron Nitride Nanotubes, Density Function Theory (DFT), Pd-Doped

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