数字农科院2.0

Thiol-engineered biochar for cadmium adsorption: microwave-assisted CS2 modification and multiscale mechanisms

文献类型： 外文期刊

作者： Cheng, Xueyu;Ma, Jie;Wang, Xingru;Du, Zhaolin;Lian, Wanli;Liang, Xuefeng;Huang, Qingqing;Chen, Hongan;Sun, Yuebing

作者机构：

关键词： Sulfur-modified biochar;Cadmium;Adsorption;DFT;NICA-Donnan

期刊名称： SEPARATION AND PURIFICATION TECHNOLOGY

ISSN： 1383-5866

年卷期： 2025 年 385 卷

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

摘要： Sulfur-modified biochar (S-BC) enables efficient cadmium (Cd) wastewater remediation, yet its molecular adsorption mechanisms remain incompletely understood. This study reveals multiscale mechanisms of Cd(II) capture by a novel CS2-modified coconut shell biochar (CS2-CSBC), synthesized via microwave-assisted sulfurization-a noncorrosive method achieving rapid heating under RSM optimization. Its maximum Cd(II) adsorption capacity reached 62.23 mg g(-1) (at pH 7.0 for 12 h), 4.5 times higher than pristine biochar. Structural characterization and density functional theory calculations identified CSBC-S- as the dominate site for stable SCd coordination, evidenced by strong binding energy (Delta E = -23.88 kcal mol(-1)), charge transfer (0.60 e), and covalent interaction (-0.605 a.u.(2)). CSBC-O--S-/CSBC-COO--S- synergistically couples covalent selectivity with robust complexation. The nonideal competitive adsorption-Donnan model confirmed thiol sites progressively outcompeted carboxyl/phenolic sites for Cd(II) adsorption, achieving >95 % selectivity at high pH. Additionally, CS2-CSBC maintained good regeneration efficiency and strong potential for practical water remediation applications. These findings provide molecular-level insights into sulfur-containing functional groups for Cd(II) capture and establish a theoretical basis for designing advanced, efficient, and eco-friendly engineered biochar remediation materials.

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