Interaction of Methane with Single-Walled Carbon Nanotubes: Role of Defects, Curvature and Nanotubes Type

Abstract

We investigate the interaction of single-walled carbon nanotubes (SWCNTs) and methane molecule from the first principles. Adsorption energies are calculated, and methane affinities for the typical semiconducting and metallic nanotubes are compared. We also discuss role of the structural defects and nanotube curvature on the adsorption capability of the SWCNTs. We could observe larger adsorption energies for the metallic CNTs in comparison with the semiconducting CNTs. The obtained results for the zig zag nanotubes with various diameters reveal that the adsorption energy is higher for nanotubes with larger diameters. For defected tubes the adsorption energies are calculated for various configurations such as methane molecule approaching to the defect sites pentagon, hexagon, and heptagon in the tube surface. The results show that the introduce defects have an important contribution to the adsorption mechanism of the methane on SWNTs.

Methane in carbon nanotube: molecular dynamics simulation

“…Whcich is in accordance with the distance 0.348 nm obtained for the 1-site model of CH 4 molecules in the rigid (10,10) CNT [24]. Adsorption of methane molecules on the CNT surfaces was also studied using density functional theory (DFT) method [33][34][35][36][37][38] and second order Möller-Plesset perturbation calculations [39].…”

Comprehensive study of threonine adsorption on carbon nanotube: A dispersion complemented density functional theory-based treatment

“…The method has been found reliable for researching the weak interaction systems. In particular, it has been proved that DFTB‐D is appropriate for predicting the geometrical structure and binding energy of biomolecule/CNT complexes and has already been used to study the binding of biomolecules (flavin adenine dinucleotide, 1‐pyrenebutanoic acid, glycine, and aromatic molecule) and CNTs . A comprehensive description of the method can be found in the literature .…”

A Molecular View of Adsorption on Nanostructured Carbon Materials

“…Ganji et al studied the role of defects on the interaction of methane with SWCNTs by using DFT based calculations. 88 The energy values and H-C binding distances obtained from the ab initio calculations were typical of a physisorption process. The obtained results revealed a considerable increase in the adsorption binding energy of the order of 156% due to the presence of structural defects in CNTs, which affects the methane storage capacity in CNTs.…”