Study of Adsorption Properties of O₂, CO₂, NO₂ and SO₂ on Si-Doped Carbon Nanotube Using Density Functional Theory

Abstract:

We report reactivity of silicon doped single walled carbon nanotube (Si-CNT) towards the small atmospheric gas molecules O₂, CO₂, SO₂ and NO₂ using density functional theory based on the numerical basis set method. The reactivity of these molecules is explained on the basis of electronic properties such as binding energy, charge density, charge transfer and density of states. The large change in binding energy and formation of sigma (σ) bonds between silicon and oxygen atoms shows the strong chemisorption of the molecules on Si-CNT. Further, the density of states analysis clearly illustrate the reduction in the band gap and creation of extra state near the Fermi level, which acts as a catalytic center for adsorption of the molecules. The Mulliken population analysis indicates the charge transfer from Si-CNT to the molecules due to their more electronegativity.

• Periodical: Applied Mechanics and Materials (Volumes 110-116)
• Pages: 315-320
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.110-116.315
• Online since: October 2011
• Authors: M. R. Sonawane, B. J. Nagare
• Keywords: Adsorption, Density Function Theory (DFT), Gas Molecules, Si-CNT

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