Interaction of O2, CO2, NO2 and SO2 on Si- doped Carbon Nanotube

Abstract

Abstract-We report reactivity of silicon doped single walled carbon nanotube (Si-CNT) towards the small atmospheric gas molecules O 2 , CO 2 , SO 2 and NO 2 using density functional theory based on the numerical basis set method. The reactivity of gas molecules is explained with binding energy, band structure, charge density, and density of states. We found that the substitutional doping of silicon atom in CNT increases the binding energy as compared with pure CNT. The charge density analysis reveals the formation of sigma (σ) bonds between silicon and carbon atoms. Further, the band structure and density of states clearly illustrate the creation of extra state near the Fermi level and reduction in the band gap, which acts as a reactive center for adsorption of the molecules on Si-CNT. We have observed that the large value of adsorption energy shows the chemisorption between molecules and Si-CNT. Mulliken population analysis clearly reveals the charge-induced dipole interactions between the Si-CNT and molecules, which are responsible for chemisorption for gas molecules. The donor like impurity state generated in energy gap almost disappears after adsorption of all gas molecules excluding NO 2 . We further note that molecules accept the electronic charge from nanotubes and have significant influence on electronic structure near the Fermi level and are responsible for the increase in the p-type conductivity of tubes.

Oxygen adsorption characteristics on hybrid carbon and boron‐nitride nanotubes

“…In addition to pristine CNT and BNNT, CBNNT also shows stronger O 2 adsorption ability than certain doped nanotubes, such as phosphorus‐nitrogen doped carbon nanotube (BE = −1.41 kcal mol −1 ) . However, it is weaker than the phosphorus doped carbon nanotube (BE = −17.43 kcal mol −1 ), silicon carbide nanotube (BE = −23.53 kcal mol −1 ), nitrogen doped carbon nanotube (BE = −17.07 kcal mol −1 ), nitrogen doped short carbon nanotube (BE = −59.27 kcal mol −1 ), and silicon doped carbon nanotube (BE = −60.58 kcal mol −1 ) . Nevertheless, there are likely possibilities for further tuning the O 2 adsorption ability of the CBNNT materials.…”

Three-dimensionally macroporous, Si and N-incorporated graphene aerogels for gas adsorbents

“…Thus, Si and N atoms of SN-rGOA can donate charge to the CO 2 and SO 2 molecule, which favorably interacts due to sharing lone pair of electrons of oxygen with Si and N atoms in SN-rGOA. 37 Delivered by Ingenta to: Guest …”

A Molecular View of Adsorption on Nanostructured Carbon Materials

“…Furthermore, the band structure and density of states clearly illustrate the creation of an extra state near the Fermi level and reduction in the band gap, which acts as a reactive center for adsorption of the molecules on Si-CNT. 312 Ao et al investigated the enhancement of CO detection in Al-doped graphene using DFT calculations. 295 The results showed that CO molecules are only weakly adsorbed onto the intrinsic graphene with a small binding energy value and a large distance (d = 3.767 Å) between the CO molecule and graphene, whereas CO molecules strongly interact with the Al-doped graphene, forming an Al-CO bond (d = 1.964 Å) that introduces a large number of shallow acceptor states into the system.…”