Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach

The remarkable ability for gas sensors to detect pollutants makes the development of sensors an interesting one. Employing the density functional theory at the DFT/& omega;B97XD/def2-SVP (d,p) level of computation, the potential for SiC (Nanotube) and Rh, Ir and Co doped models to effectively adsorbed acrolein is investigated. The electronic properties of the nanotubes show, the significance of doping as observed energy gap of doped surfaces was considerably reduced compared to the native SiCNT, while the sensitivity, and adsorption properties of the Rh, Ir, and Co doped systems are enhanced and confirms suitability for the adsorption of acrolein. Similarly, the doped systems showed strong intermolecular interaction owing to high values for perturbation energies with major contributions from the donor lone pair (LP) orbital - antibonding (& pi;*) acceptor orbital. Also, the density of state (DOS) plot revealed the presence of antibonding MOs in the studied systems. From the topology analysis, the non-covalent nature of the interaction between the adsorbate and adsorbent is dominant for all systems which implies excellent adsorptive behavior. Furthermore, our estimates for adsorption energies reveal that SiCNT adsorbs acrolein more strongly than doped systems, with an Eads of -4.54 eV, while Ir@SiCNT exhibits less adsorption than other systems, with an Eads of -4.10 eV, markedly suggesting it as a potential acrolein sensing material, profoundly supported by the enthalpy change and free Gibbs energy thermodynamic properties results in conjunction Furthermore, our estimates for adsorption energies reveal that SiCNT adsorbs acrolein more strongly than doped systems, with an Eads of -4.54 eV, while Ir@SiCNT exhibits less adsorption than other systems, with an Eads of -4.10 eV, markedly suggesting it as a potential acrolein sensing material, profoundly supported by the enthalpy change and free Gibbs energy thermodynamic properties results in conjunction with the systems' electrical conductivity (& sigma;), charge transfer (Qt), Fermi level (EFL), recovery time, and sensor response mechanism of detection. SiCNT_AC from the ab initio molecular dyanamic simulation showed a stable configuration with an initial total energy of 794.730 and a decrease final energy of 794.048 which gave rise to an average and standard deviation of 793.748 & PLUSMN; 0.357 compared to other studied systems. Our findings demonstrate the efficacy of the studied metallic SiCNT materials to effectively adsorb acrolein gas molecules, which provides for sensitivity, repeatability, reproducibility of acrolein sensing experimental work.

Automated summary

The development of gas sensors is interesting due to their remarkable ability to detect pollutants. In this study, SiC (Nanotube) models doped with Rh, Ir, and Co were investigated for their adsorption of acrolein. Doping significantly affected the electronic properties of the nanotubes and enhanced the sensitivity and adsorption properties of the doped systems, confirming their suitability for acrolein adsorption. The non-covalent nature of the interaction between the adsorbate and adsorbent was found to dominate the adsorption behavior in all systems, indicating excellent adsorptive behavior.