First-principles study of the adsorption behavior of Octyl-β-D-xyloside surfactant on pristine Al12N12 and B12N12 nanocages

Journal of Chemical Reactivity and Synthesis

دوره 11، شماره 3، آبان 2021، صفحه 127-150   

نوع مقاله: Research Article

نویسندگان

Hosein Khalafi؛ Sara Ahmadi^*

Department of Chemistry, Firoozabad Branch, Islamic Azad University, Firoozabad, Iran.

چکیده

The octyl-β-D-xyloside is a biosurfactant with well-known roles in membrane protein systems. Using an efficient delivery system for these biosurfactants is of primary importance. This paper investigates the potential application of Al₁₂N₁₂ and B₁₂N₁₂ nanocages as an electronic sensor for octyl-β-D-xyloside surfactant detection in the gas phase using density functional theory calculations. Our results show that the electronic properties of Al₁₂N₁₂ and B₁₂N₁₂ nanocages were significantly affected by the adsorption of the octyl-β-D-xyloside molecule. The adsorption energies and enthalpies predicted a thermodynamically favorable chemisorption process. The AIM analysis reveals the formation of normal and bifurcated hydrogen bonds for Al₁₂N₁₂ and B₁₂N₁₂ nanocages whilst, for O3, O2, and O4 positions we identify the inter/intra-molecular hydrogen bonds. The NBO results revealed a charge transfer from the adsorbed octyl-β-D-xyloside molecule to the nanocluster. Our finding revealed although both Al₁₂N₁₂ and B₁₂N₁₂ nanocages have the ability to detect and adsorb the octyl-β-D-xyloside but, the adsorption over the Al₁₂N₁₂ is not favorable due to the high recovery time. Whilst, the adsorption of the octyl-β-D-xyloside through O3 with less steric factor on the B₁₂N₁₂ nanocage and the recovery time of  S, is the best adsorption site.

کلیدواژه‌ها

DFT؛ Octyl-β-D-xyloside؛ Al12N12؛ B12N12؛ Nanocage؛ Adsorption؛ sensor