Efficient adsorption of hexavalent chromium in water by torrefaction biochar from lignin-rich kiwifruit branches: The combination of experiment, 2D-COS and DFT calculation

A biochar (KBC) enriched with O functional groups was prepared by torrefaction using lignin-rich kiwifruit branches (KBM) as a raw material, which was characterized, and then KBC was used to adsorb hexavalent chromium (Cr6+) from water. The results showed that KBC contained more functional groups compared to KBM. The maximum adsorption of Cr6+ by KBC could reach 143.64 mg·g−1 and also had better adsorption performance than other adsorbents reported in some other reports. Cr6+ absorption by KBC was mainly a mechanism of electrostatic interaction and adsorption-reduction coupling. FTIR and XPS revealed that -OH, -COOH, CO and CC on KBC participated in Cr6+ adsorption and new groups (C=O) were generated during the process of adsorption, which implied that a redox reaction occurred. 2D-COS and DFT calculations showed that the order of functional groups on KBC interacting with Cr6+ was -OCH3 > -COOH > -OH > phenolic hydroxyl, and the binding tightness of the different functional groups to Cr6+ was -OCH3 (the shortest displacement of both groups after the adsorption) > -COOH > -OH > phenolic hydroxyl. KBC has good regeneration performance, and it is a good adsorbent for Cr6+. [Display omitted] •Biochar (KBC) rich in O functional groups was prepared from lignin-rich kiwifruit waste branches under torrefaction conditions.•The maximum adsorption capacity of KBC for Cr6+ in water was 143.64 mg·g-1.•The role of functional groups on KBC was revealed by 2D-COS and DFT calculations.•The adsorption mechanism of Cr6+ by KBC is mainly based on electrostatic interaction and adsorption-reduction coupling mechanism.•KBC has stable renewable performance and good application potential.