Soil remediation potential of illite and Na-MMT for As and H₃AsO₃ adsorption: Insights of ab initio calculations

Abstract

Understanding the adsorption behavior of heavy metals and metalloids on clay minerals is essential for remediating heavy metal-contaminated soils. The adsorption of heavy metals and metalloids on illite(001) and sodium-montmorillonite (Na-MMT)(001) surfaces was investigated using first-principles calculations in this study, especially As atom and H₃AsO₃ molecule. The adsorption energies of the As atom were −1.94 eV on the illite(001) and −0.56 eV on the Na-MMT(001), whereas, the adsorption energies of the H₃AsO₃ molecule were −1.40 eV on illite(001) and −1.01 eV on Na-MMT(001). The above results indicate that the adsorption was more energetically favorable on illite(001). Additionally, compared to Na-MMT(001), there were more significant interactions between the atoms/molecules on the illite(001). After As atom and H₃AsO₃ molecule adsorption, the electrons were transferred from mineral surface atoms to the adsorbates on both illite(001) and Na-MMT(001) surfaces. Moreover, the adsorption of As atom on illite(001) and Na-MMT(001) surfaces were more energy favorable compared to Hg, Cd, and Cr atoms. Overall, this work provides new insights into the adsorption behavior of As atoms and As molecules on illite and Na-MMT. The results indicate that illite-rich soils are more prone to contamination by arsenic compared to soils primarily composed of Na-MMT minerals.

Keywords

soil contamination / clay minerals / adsorption / ab initio calculation / arsenic

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