Utility of structural engineering on the monitoring of acrolein by aluminum nitride nano tube

• Published in: Journal of molecular modeling Vol. 30; no. 2; p. 31
• Main Authors: Al- Bayati, Alaa Dhari Jawad, Hasoon, Ahmed, Alanssari, Ali Ihsan, Al-Thamir, Mohaimen, Ismael, Nadia Salim, Hussein, Mohamed J., Alawadi, Ahmed H. R.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.02.2024; Springer Nature B.V
• Subjects: Acrolein; Adsorption; Aluminum; Aluminum nitride; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Dispersion; Electrical resistivity; Ethanol; Free energy of formation; Gibbs free energy; Heat of formation; Mathematical analysis; Molecular Medicine; Nanotubes; Original Paper; Recovery time; Software; Structural engineering; Surface chemistry; Theoretical and Computational Chemistry; Titanium; Toluene; Acrolein; Sensing; Electronic; Framework; Aluminum nitride
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-024-05827-1

Context The study delves into the adsorption process of acrolein (AC) onto both an untainted and a titanium-doped aluminum nitride nanotube (AlNNT) using computations based on density functional theory. As AC approaches the pure AlNNT, it exhibits a calculated adsorption energy (E ad ) of -5.3 kcal/mol, underscoring the feeble nature of the adsorption. Furthermore, there has been very little change to the AlNNT's natural electrical characteristics. On the contrary, the introduction of titanium (Ti) enhances the performance of AlNNT, rendering it more susceptible and reactive to AC signals. Analyzing the conventional Gibbs free energy of formation computationally, we ascertain that replacing a nitrogen (N) atom with a titanium (Ti) atom within the aluminum nitride nanotube (AlNNT) structure presents a more advantageous prospect. Notably, there is a substantial alteration in the energy of adsorption (E ad ) for AC as a Ti atom is incorporated onto the AlNNT surface, resulting in a shift from -5.3 to -24.6 kcal/mol. Methods Energy calculations and geometric optimizations were conducted utilizing the dispersion-augmented B3LYP method, known as B3LYP-D. In this approach, Grimme's dispersion term, referred to as the "D" term, was employed to account for dispersion forces. The basis set adopted was 6–31 +  + G** (d), and all computational procedures were executed using the GAMESS software program. Following the incorporation of titanium (Ti), this adjustment leads to a substantial enhancement in sensing capability, reaching a value of 93.7. This indicates an improved electrical conductivity of the aluminum nitride nanotube (AlNNT). Remarkably, the Ti-doped AlNNT demonstrates the ability to detect AC distinctly, even in the presence of HCN, formaldehyde, ethanol, toluene, and acetone. The swift recovery process becomes evident as AC desorbs from the surface of Ti-doped AlNNT, with a calculated recovery time of 14.0 s.