Interaction characteristics and mechanism of Cr(VI)/Cr(III) with microplastics: Influence factor experiment and DFT calculation
Linlin Ma, Tong Liu, Jiaxin Li, Qing Yang
Abstract
The coexistence of highly toxic heavy metal chromium and new pollutants microplastics has been widely present, and the interaction behavior and mechanism of the two are crucial for their environmental effects in coexisting environments, which urgently need to be further explored. Firstly, the interaction characteristics of polyamide (PA) and polyethylene (PE) with Cr(VI)/Cr(III) were investigated, where PA exhibited higher adsorption capacity of both Cr(VI) and Cr(III) than PE among various environmental conditions. The higher adsorption energy of PA on Cr(VI)/Cr(III) was also achieved by DFT calculation, and the bending configuration of PA during the adsorption process may be beneficial for its interaction with Cr. Then, the combination of characterization analysis and DFT calculation showed that significant chemical bonding occurred in the interaction between CO bond of PA and Cr(III), weak chemical interactions occurred in the adsorption of PE with Cr(III) and PA with Cr(VI), while the adsorption of PE with Cr(VI) was mainly physical effects. This study provides theoretical support for pollution control of microplastics and chromium in co-existing environment.