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： Hao, Peixin 1 ; Fu, Haichao 1 ; Ma, Shuanglong 1 ; Xue, Weijie 3 ; Xiong, Shiwu 4 ; Li, Guangxin 1 ; Duan, Ran 5 ; Sui, Fuqing 1 ; Li, Chang 1 ; Zhao, Peng 1 ;
作者机构： 1.Henan Agr Univ, Coll Resources & Environm Sci, Zhengzhou 450002, Peoples R China
2.Key Lab Soil Pollut Control & Remediat Henan Prov, Zhengzhou 450002, Peoples R China
3.Minist Agr & Rural Affairs, Agroenvironm Protect Inst, Key Lab Original Agroenvironm Pollut Prevent & Con, Tianjin 300191, Peoples R China
4.Chinese Acad Agr Sci, State Key Lab Cotton Biol, Inst Cotton Res, Anyang 455000, Henan, Peoples R China
5.Henan Acad Agr Sci, Inst Qual & Safety Agroprod, Zhengzhou 450002, Peoples R China
关键词： Sodium thiosulfate; Magnesium oxide; Cotton straw biochar; Heavy metals; Density functional theory
期刊名称：SEPARATION AND PURIFICATION TECHNOLOGY （ 影响因子：9.0； 五年影响因子：8.5 ）
ISSN： 1383-5866
年卷期： 2025 年 363 卷
页码：
收录情况： SCI
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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