Gas adsorption on the Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes

Abstract

The adsorption of NO(2), NH(3), H(2)O, CO(2) and H(2) gases on the undoped, Zn-, Pd- and Os-doped armchair (5,5) single-walled carbon nanotubes (SWCNTs) were studied using density functional method. The adsorptions of these five gases on the Zn-, Pd- and Os-doped SWCNTs are obviously stronger than on the undoped SWCNT and their adsorption abilities are in the same order: NO(2) > NH(3) > H(2)O > CO(2) > H(2). Adsorption energies for all the studied gases on the undoped, Zn-, Pd- and Os-doped SWCNTs computed at the B3LYP/LanL2DZ level are reported.

Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study

“…Interaction energies in groove and interstitial sites of bundles were also reported, which are slightly more negative than in pore sites. Very recently, Tabtimsai et al studied the adsorption of CO 2 perpendicular to the exterior of the surface of an armchair (5,5) SWNT using the B3LYP/LanL2DZ method, 9 yielding an equilibrium distance of 3.269 Å and a very small adsorption energy (−0.39 kcal•mol −1 ).…”

Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs

“…B3LYP, has the most generality and predictive capacity providing a sufficiently accurate description of finite-size nanotubes [15][16][17][18][19]. As we have recently showed, during the NH 3 adsorption process, a single NH 3 molecule dissociates into an -H atom and an -NH 2 group at the open ends of BNNTs [10].…”

A Molecular View of Adsorption on Nanostructured Carbon Materials

“…302 The bond lengths between doped metal and neighbor carbon atoms, M−C were in the order: Zn-C (2.087 Å) > Pd-C (1.956 Å) > Os-C (1.911 Å). The adsorption abilities of the gases on the Zn-, Pd-and Os-doped SWCNTs were remarkably increased as compared with the undoped SWCNT, and their adsorption abilities were: NO 2 > NH 3 > H 2 O > CO 2 > H 2 .…”