Insight into Atrazine Removal by Fallen Leaf Biochar Prepared at Different Pyrolysis Temperatures: Batch Experiments, Column Adsorption and DFT Calculations.

The environmental pollution caused by atrazine in the agricultural production cannot be ignored. In this study, the fallen leaf biochar (LBC) was prepared at three different temperatures (500. C, 600. C, and 700.C) using a simple pyrolysis method (500 LBC, 600 LBC, and 700 LBC) for atrazine adsorption. Batch experiments showed that the performance of LBC in atrazine adsorption improved with rising pyrolysis temperature, and the highest adsorption amount of 700 LBC reached 84.32 mg g 1. Kinetic and isotherm models showed that the adsorption behaviors were both monolayer and multilayer chemisorption. The findings of the characterizations (Elemental analysis, BET, XRD, Raman, FT-IR, and XPS) confirmed that the degree of aromatization determined the adsorption capacity of LBC to atrazine, and p- p electron donor-acceptor interaction was the main adsorption mechanism. Density functional theory (DFT) calculations showed that the highly aromatized biochar was more effective for atrazine adsorption, manifested as smaller molecular distances, higher adsorption energies, more stable complex structures, and stronger p-electron conjugation. In the column adsorption experiments, reducing the inlet flow rate or increasing the bed height extended the breakthrough time and exhaustion time of the breakthrough curves, and 700 LBC still showed good adsorption performance after five cycles. Overall, fallen leaf biochar as a reuse product of resource showed good potential for application in atrazine adsorption, which can be used for atrazine-contaminated water remediation.