数字农科院2.0

MgO-embedded S-doped porous biochar composites for efficient removal Cd(II) and Pb(II) in water: DFT studies and mechanistic insights

文献类型： 外文期刊

作者： Peixin Hao;Haichao Fu;Shuanglong Ma;Weijie Xue;Shiwu Xiong;Guangxin Li;Ran Duan;Fuqing Sui;Chang Li;Peng Zhao

作者机构：

关键词： Cotton straw biochar;Density functional theory;Heavy metals;Magnesium oxide;Sodium thiosulfate

期刊名称： Separation and Purification Technology

ISSN： 1383-5866

年卷期： 2025 年 363 卷

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

摘要： A novel modification strategy for biochar utilizes sodium thiosulfate (Na2S2O3) activation combined with magnesium chloride (MgCl2) impregnation to produce magnesium oxide (MgO)-loaded sulfur (S)-doped cotton straw biochar (MgO-S-BC). MgO-S-BC exhibits a highly porous structure, substantial MgO loading capacity, and abundant S surface motifs, enabling efficient removal of Cd(II) and Pb(II) from aqueous solutions. The MgO-S-BC demonstrated maximum adsorption capacities of 630 mg/g for Cd(II), and 2022 mg/g for Pb(II) in monometallic system by Langmuir models. The kinetic and isotherm studies, multiple characterizations, and speciation analysis indicated that precipitation and ion-exchange were the primary mechanisms for the adsorption of Cd(II) and Pb(II) by MgO-S-BC. Density functional theory (DFT) calculations revealed that the O-top and hollow of MgO were the most stable adsorption sites for Cd(II) and Pb(II) adsorption, respectively, compared to other sites (Mg-top, bridge, and S). Projected density of states (PDOS) analysis further confirmed that the affinity of MgO-S-BC for Pb(II) was greater than that for Cd(II). S-groups enhance the surface complexation and precipitation capabilities of biochar for Cd(II) and Pb(II). Additionally, column adsorption tests, ion interference tests, regeneration experiments, and cost analysis demonstrated that MgO-S-BC had a high removal efficiency for heavy metals, highlighting its potential for practical applications.

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