DFT Study of the Interactions of Carbon Monoxide with Pd-Decorated (6,0) Single-Walled Carbon Nanotube

Abstract

The behavior of the CO molecule adsorbed on the Pd-decorated (6,0) single-walled carbon nanotube (SWCNT) was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the CO interaction in the Pd active site of the nanotube. Based on our calculations, the Pd-decorated (6,0) zigzag carbon nanotube can adsorb the CO molecules because of the nearly high binding energy, and the Pd-decorated SWCNT may be reusable for CO molecule sensing. In this study the presence of the CO molecule slightly increases the energy gap of the Pd-decorated (6,0) zigzag CNT and reduces its electrical conductance. The results are useful for fabricating this kind of novel sensor.

Keywords:

• Pd-decorated SWCNT
• adsorption
• DFT
• sensor