G-C₃N₅ nanotube as a promising candidate for adsorption and inactivation of aflatoxin B1: A first-principles study

A novel method for the detection and inactivation of aflatoxin B₁ (AFB₁) is presented based on the first-principles method. We first investigate g-C₃N₅ nanotubes for the adsorption of AFB₁ and then achieve the adsorption and inactivation of AFB₁ on the g-C₃N₅ nanotubes with the OH group. The calculated results demonstrate that the band gaps of both armchair and zigzag g-C₃N₅ nanotubes decrease as the diameters increase and gradually converge to that of the g-C₃N₅ nanosheet. AFB₁ prefers to adsorb at site C of g-C₃N₅ nanotubes. AFB₁ reduces the band gap and enhances the electrical conductivity of pristine g-C₃N₅ nanotubes. The introduction of the OH group on the g-C₃N₅ nanotubes could destroy the C=C of the terminal furan ring of AFB₁ and form a new substance AFB₁–9‑hydroxy (AFB_1[sbnd]OH), resulting in the inactivation of the toxicity of AFB₁. Thus g-C₃N₅ nanotubes may be not only a superior adsorbent but also a promising sensing and inactivation medium for AFB₁ in future applications.