Ab initio study of Pd-decorated single-walled carbon nanotube with C-vacancy as CO sensor

作者：Yoosefian Mehdi; Barzgari Zahra^*; Yoosefian Javad

来源：Structural Chemistry, 2014, 25(1): 9-19.

DOI：10.1007/s11224-013-0220-6

• Single-walled carbon nanotube (SWCNT)
• C-vacancy
• Palladium
• CO sensor
• AIM
• NBO

In this paper, the adsorption of CO onto Pd-decorated (5,5) single-walled carbon nanotube (Pd/SWCNT) and Pd-doped (5,5) single-walled carbon nanotube (Pd/SWCNT-V) has been investigated using ab initio studies. The larger binding energies and charges transfer show that the adsorption of CO onto Pd/SWCNT is more stable than that of CO onto Pd/SWCNT-V. The Pd/SWCNT can be utilized as good sensors for CO molecules due to strong binding energy and large electron charge transfer between the Pd/SWCNT and this molecule. Furthermore, the topological properties of the electron density distributions for intramolecular interactions have been analyzed in terms of the Bader theory of atoms in molecules. Finally, the natural population analysis method has been used to evaluate the Pd-C and Pd/CO interactions.

• 出版日期2014-2