|
|||||
|
|
Using ONIOM calculations to investigate the abilities of simple and nitrogen,boron, sulfur-doped carbon nanotubes in sensing of carbon monoxide |
|
| Authors: | Hossein Tavakol Fahimeh Hassani Dana Shahabi |
| Affiliation: | 1. Department of Chemistry, Isfahan University of Technology, Isfahan, Iran;2. Department of Chemistry, Isfahan University of Technology, Isfahan, Iran Contribution: Investigation, Methodology;3. Department of Chemistry, Isfahan University of Technology, Isfahan, Iran Contribution: Validation, Visualization, Writing - review & editing |
| Abstract: | In this work, geometries, stabilities, and electronic properties of the carbon monoxide (CO) molecule as an adsorbent in a simple carbon nanotube (CNT) and nitrogen (N), boron (B), sulfur (S)-doped CNTs (NCNT, BCNT, and SCNT) with parallel and perpendicular configurations are fully considered using ONIOM, natural bond orbital, and quantum theory of atom in molecule (QTAIM) calculations. The adsorption energies (Ead) demonstrate that a CO molecule could be adsorbed on the surface of the simple CNT with parallel configuration and N-doped CNT with perpendicular configuration in an exothermic process. QTAIM calculations showed the close-shell (noncovalent) interactions between the CO molecule and CNT or N, B, S-doped CNTs. In addition, the energy gap (Eg) values between the highest occupied molecular orbital and the lowest unoccupied molecular orbital are calculated. In accordance with the results of energy gap, simple and N-doped CNTs could be used as CO sensors. |
| Keywords: | CNT doping ONIOM sensor carbon monoxide sensing CO |