A new perspective on soil arsenic mobilization: Molecular simulation and experimental validation of functional group types, structures, and combinations
文献类型：期刊论文
| 作者 | Yan, Yunxian1,2; Liao, Xiaoyong1,2; Yang, Jun1,2 |
| 刊名 | CHEMICAL ENGINEERING JOURNAL
 |
| 出版日期 | 2025-09-15 |
| 卷号 | 520页码:165553 |
| 关键词 | Organic materials Carboxyl group Competitive adsorption Density functional theory Main factors |
| ISSN号 | 1385-8947 |
| DOI | 10.1016/j.cej.2025.165553 |
| 产权排序 | 1 |
| 文献子类 | Article |
| 英文摘要 | Dissolved organic matter (DOM) is a crucial amendment that enhances soil arsenic (As) mobilization and promoting contaminated soil remediation; however, the key mechanisms and dominant material properties remain unclear. This study integrates soil cultivation experiments and density functional theory (DFT) simulations to analyze the mobilization efficiency and molecular mechanisms of DOM's functional group types, structures, and combinations on soil As. Carboxyl groups exhibited a high affinity for goethite (adsorption energy of -6.53 eV), demonstrating stronger competitiveness than hydroxyl, amino, and sulfhydryl groups in enhancing soil As mobilization. The optimized carboxyl structural features-including adjacent functional groups, high carboxyl density, and strong acidity-were exemplified by oxalic acid, which achieved 82.5% higher water-soluble As than the control. Hydroxyl substitution of alpha-H, without changing carboxyl groups, increased bonding strength and weak forces with goethite, resulting in lower adsorption energy and higher As mobilization efficiency. Surface electrostatic potential, adsorption energy and pH were the main properties affecting soil As mobilization by DOM, indicating that this process is closely related to an electrostatically promoted coordination adsorption competitive mechanism and is co-regulated by protonation mediated by pH. Using oxalic acid combined with potassium humate as mobilizer, the aboveground As accumulation in Pteris vittata was enhanced by 73.8%. From a novel perspective of functional group types, structures, and combinations, we revealed the mobilization process and key controlling factors of DOM on soil As. Our study provides a methodological reference for the development of soil heavy metal(loid) mobilization materials and a scientific basis for further remediation based on mobilization technologies. |
| URL标识 | 查看原文 |
| WOS关键词 | DISSOLVED ORGANIC-MATTER ; COMPETITIVE ADSORPTION ; SEQUENTIAL EXTRACTION ; CONTAMINATED SOILS ; REMEDIATION ; GOETHITE ; ACIDS ; CRYSTAL ; PHYTOEXTRACTION ; VISUALIZATION |
| WOS研究方向 | Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:001534695200001 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.igsnrr.ac.cn/handle/311030/215359]  |
| 专题 | 资源利用与环境修复重点实验室_外文论文 |
| 通讯作者 | Yang, Jun |
| 作者单位 | 1.Univ Chinese Acad Sci, Coll Resources & Environm, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Geog Sci & Nat Resources Res, Beijing 100101, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Yan, Yunxian,Liao, Xiaoyong,Yang, Jun. A new perspective on soil arsenic mobilization: Molecular simulation and experimental validation of functional group types, structures, and combinations[J]. CHEMICAL ENGINEERING JOURNAL,2025,520:165553. |
| APA | Yan, Yunxian,Liao, Xiaoyong,&Yang, Jun.(2025).A new perspective on soil arsenic mobilization: Molecular simulation and experimental validation of functional group types, structures, and combinations.CHEMICAL ENGINEERING JOURNAL,520,165553. |
| MLA | Yan, Yunxian,et al."A new perspective on soil arsenic mobilization: Molecular simulation and experimental validation of functional group types, structures, and combinations".CHEMICAL ENGINEERING JOURNAL 520(2025):165553. |
入库方式： OAI收割
来源：地理科学与资源研究所
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