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

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

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 S–Cd coordination, evidenced by strong binding energy (ΔE = −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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