Ammonia Adsorption on SiC Nanotubes: A Density Functional Theory Investigation

作者：Ganji M D^*; Seyed Aghaei N; Taghavi M M; Rezvani M; Kazempour F

来源：Fullerenes, Nanotubes, and Carbon Nanostructures, 2011, 19(4): 289-299.

DOI：10.1080/15363831003721740

• Adsorption
• ammonia
• DFT
• ab initio MD
• SiCNTs
• CNTs
• sensors

The adsorption of NH(3) on a (5, 0) single-walled SiC nanotube is studied by using the density functional theory approach. The silicon atoms in sites on SiCNT surface is the most stable adsorption site for N pointing of NH(3) toward the nanotube surface, with a binding energy of -1.36 eV (-31.35 kcal mol(-1)) and a Si-N binding distance of 1.972 angstrom. We also have tested the stability of the NH(3)-adsorbed SiCNT with ab initio molecular dynamics calculations, which have been carried out at room temperature. Furthermore, the adsorption of NH(3) on the single-walled carbon nanotubes has been investigated. Our first-principles calculations predict that the NH(3) adsorptive capability of silicon carbide nanotubes is much better than that of carbon nanotubes. This demonstrates that SiCNTs could be a promising material for gas detection and energy storage.

• 出版日期2011