近日，南京大学刘显东团队报道了多金属在粘土矿物上竞争吸附的一个准确有效的建模框架。2026年2月24日出版的《美国科学院院刊》杂志发表了这项成果。

多种有毒金属元素通常共存，因此在自然和富含黏土的工程系统中，它们之间经常发生竞争吸附。然而，目前对于多金属体系在黏土矿物表面的竞争吸附机制仍不清楚，这阻碍了对土壤-水环境中金属分布的准确预测。

研究组通过第一性原理计算揭示了多金属在非均质黏土矿物表面竞争吸附的微观机制，结果表明金属离子尺寸在很大程度上主导了它们在黏土矿物表面的络合过程，而金属间的竞争吸附对黏土矿物上的吸附过程起着关键的调节作用。通过整合理论和实验得到的多尺度信息，研究组建立了一个先进的表面络合模型（SCM）框架来模拟竞争吸附。大量测试表明，该SCM框架能准确高效地再现金属分布，从而能够在真实环境条件下进行定量预测和理解。该研究结果对未来基础研究以及设计用于去除水体中有毒金属的环境材料具有广泛的应用价值。

附：英文原文

Title: An accurate and efficient framework for modeling multimetal competitive adsorption on clay minerals

Author: Gao, Pengyuan, Liu, Xiandong, Lu, Xiancai, Tournassat, Christophe

Issue&Volume: 2026-2-24

Abstract: Multiple toxic metal elements usually coexist and thus their competitive adsorption always occurs in natural and engineered clay-rich systems. Currently, however, the competitive adsorption mechanisms of multicomponent metal systems on clay mineral surfaces are still unclear, hindering the accurate prediction of toxic metal distribution in soil-water environments. In this study, we uncovered the microscopic mechanism of competitive adsorption of multimetals on heterogeneous clay mineral surfaces using first principles calculation, which indicates that metal ion size largely dominates their complexation on clay mineral surfaces, and competitive adsorption of metals plays a key modulatory role in the adsorption process on clay minerals. By integrating theoretically and experimentally derived multiscale information, a state-of-the-art surface complexation model (SCM) framework has been developed for modeling competitive adsorption. Extensive tests showed that the SCM framework accurately and efficiently reproduces the toxic metal distribution, which enables the quantitative prediction and understanding in realistic environmental conditions. Our results have wide applications in future fundamental studies and the design of environmental materials for toxic metal removal from aquatic systems.

DOI: 10.1073/pnas.2527567123

Source: https://www.pnas.org/doi/abs/10.1073/pnas.2527567123