| Full text | |
| Author(s): |
Total Authors: 4
|
| Affiliation: | [1] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp, Bauru, SP - Brazil
[2] Torino Univ, Chem Dept IFM, Theoret Grp Chem, I-10124 Turin - Italy
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Journal of Solid State Chemistry; v. 292, DEC 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
Nanotubes are one-dimensional material that has been proposed for many different applications, i.e. electronic devices and gas sensor. Due to their reduced size, extended surface area and stability they can represent an alternative to the materials usually applied in gas sensors. In this study, we have carried out Density Functional Theory simulations to explore the possible application of double-walled aluminum and gallium nitride nanotubes as ammonia detectors, as well as of their AlGaN alloys. It was found that ammonia adsorbed preferentially on the external wall on the axial-cation. The adsorption energies, electronic properties, bond critical points and charge transfers showed that the physisorption occurs, and the interaction is particularly intense on the AlN wall. It was also proven that 50% of AlN has the best performance when the external wall is formed by AlN, in terms of stability and interaction with NH3. Therefore, the nanotube alloy with GaN in the internal wall and AlN in the external wall (AloGaiN) showed to be a great candidate for an ammonia sensor. (AU) | |
| FAPESP's process: | 16/25500-4 - Functionalization of semiconductor nanotubes via interfaces and gas adsorption: a computational approach |
| Grantee: | Naiara Letícia Marana |
| Support type: | Scholarships in Brazil - Post-Doctorate |
| FAPESP's process: | 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization |
| Grantee: | Julio Ricardo Sambrano |
| Support type: | Regular Research Grants |
| FAPESP's process: | 19/12430-6 - Computational study of properties of pure and functionalized multiwalled nanotubes |
| Grantee: | Naiara Letícia Marana |
| Support type: | Scholarships abroad - Research Internship - Post-doctor |