G-C3N5 nanotube as a promising candidate for adsorption and inactivation of aflatoxin B1: A first-principles study
Xinghong Cai, Qiang Yang, Yao Tong, Sam Zhang, Min Wang
Abstract
A novel method for the detection and inactivation of aflatoxin B 1 (AFB 1 ) is presented based on the first-principles method. We first investigate g-C 3 N 5 nanotubes for the adsorption of AFB 1 and then achieve the adsorption and inactivation of AFB 1 on the g-C 3 N 5 nanotubes with the OH group. The calculated results demonstrate that the band gaps of both armchair and zigzag g-C 3 N 5 nanotubes decrease as the diameters increase and gradually converge to that of the g-C 3 N 5 nanosheet . AFB 1 prefers to adsorb at site C of g-C 3 N 5 nanotubes . AFB 1 reduces the band gap and enhances the electrical conductivity of pristine g-C 3 N 5 nanotubes . The introduction of the OH group on the g-C 3 N 5 nanotubes could destroy the C=C of the terminal furan ring of AFB 1 and form a new substance AFB 1 –9‑hydroxy (AFB 1 OH), resulting in the inactivation of the toxicity of AFB 1 . Thus g-C 3 N 5 nanotubes may be not only a superior adsorbent but also a promising sensing and inactivation medium for AFB 1 in future applications.